1681 lines
125 KiB
Promela
1681 lines
125 KiB
Promela
* INTERFACE FF
|
||
* topology and parameter for caly minerals, cement minerals
|
||
*
|
||
|
||
!CLAY MINERA
|
||
ATOMS
|
||
MASS -1 IAY1 26.981539 ! Al 6 coordinate ; Aluminum atom(+1.45) or magnesium defect(+1.1) in octahedral aluminate sheet
|
||
MASS -1 IAY2 26.981539 ! Al 6 coordinate ; Aluminum atom +1.45) or magnesium defect(+1.1) in octahedral aluminate sheet
|
||
MASS -1 IMY1 24.305000 ! Mg 6 coordinate ; Magnesium defect(+1.1) in octahedral aluminate sheet
|
||
MASS -1 IHOK 1.008000 ! H 1 coordinate ; Hydrogen atom in AlOH surface group in kaolinite
|
||
MASS -1 IHOY 1.008000 ! H 1 coordinate ; Hydrogen atom in (Al,Mg,Si)OH and OH- group in clay, silica
|
||
MASS -1 IOY1 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
|
||
MASS -1 IOY2 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
|
||
MASS -1 IOY3 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
|
||
MASS -1 IOY4 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
|
||
MASS -1 IOY5 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
|
||
MASS -1 IOY6 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.683, -0.792 if next to Mg defect)
|
||
MASS -1 IOY7 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
|
||
MASS -1 IOY8 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
|
||
MASS -1 IOY9 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.683, -0.792 if next to Mg defect)
|
||
MASS -1 ISY1 28.086000 ! Si 4 coordinate ; Silicon atom in tetrahedral silicate sheet (+1.1)
|
||
MASS -1 ISY2 28.086000 ! Si 4 coordinate ; Silicon atom in tetrahedral silicate sheet (+1.1)
|
||
MASS -1 IAYT1 26.981539 ! Al ; Aluminum defect of ISY1 (+0.8)
|
||
MASS -1 IAYT2 26.981539 ! Al ; Aluminum defect of ISY2 (+0.8)
|
||
MASS -1 IK_CM 39.102000 ! K+ ; Potassium ion in mica, montmorillonite, and other clays (+1.0)
|
||
!MASS -1 NA+ 22.989770 ! Na+ ; Sodium ion in silica, clay, and organic salts (+1.0)
|
||
!MASS -1 HT5 1.007970 ! H 1 coordinate ; Hydrogen atom in TIP5P water model
|
||
!MASS -1 OT5 14.999400 ! O 2 coordinate ; Oxygen atom in TIP5P water model
|
||
!MASS -1 ET5 0.500000 ! Lp 1 coordinate ; Electron pair in TIP5P water/ether model (shown as He)
|
||
!CEMENT MINERAL & SILICA & ICA_SULFATE
|
||
MASS -1 IAC1 26.981530 ! Al 4 coordinate ; Aluminum atom in aluminate ring in Ca3Al2O6 (+1.2; note: eps 0.04 better)
|
||
MASS -1 IAC2 26.981530 ! Al 4 coordinate ; Aluminum atom in ettringite, octahedrally coordinated(+1.6)
|
||
MASS -1 ISC1 28.086000 ! Si 4 coordinate ; Silicon atom in silicate ion in Ca3SiO5 (+1.0)
|
||
MASS -1 ISC2 28.086000 ! Si 4 coordinate ; Silicon atom in tobermolite ring (+1.0)
|
||
MASS -1 ISC3 28.086000 ! Si 4 coordinate ; Silicon atom in tobermolite ring junction (+1.0)
|
||
MASS -1 ISC4 28.086000 ! Si 4 coordinate ; Silicon atom in silica (+1.1 in bulk SiO2 or SiOH, +0.725 in SiO-)
|
||
MASS -1 ICA_S 40.080000 ! Ca 0 coordinate ; Calcium ion in Ca3SiO5 (+1.5) and organic salts. replace CA++ with ICA_S in C3S.
|
||
MASS -1 ICA_A 40.080000 ! Ca 0 coordinate ; Calcium ion in Ca3Al2O6 (+1.5). replace CA+A with ICA_A in C3A.
|
||
MASS -1 ICA_G 40.080000 ! Ca 0 coordinate ; Calcium ion in gypsum, hemihydrate, and anhydrite(+1.5). replace CA+G with ICA_G.
|
||
MASS -1 ISCS 32.060000 ! S 4 coordinate ; Sulfur atom in Calcium Sulphates: Gypsum, Hemihydrate, and Anhydrite
|
||
MASS -1 IOCS 15.999400 ! O ; Sulfur atom in Calcium Sulphates: Gypsum, Hemihydrate, and Anhydrite
|
||
MASS -1 IO_SC 15.999400 ! O 2 coordinate ; oxygen in water(-0.82 in this model).replace IO_SC with O*
|
||
MASS -1 IH_SC 1.007970 ! H 1 coordinate ; hydrogen bonded to nitrogen, Oxygen. replace IH_SC with H*
|
||
MASS -1 ICA_H 40.080000 ! Ca 0 coordinate ; Calcium ion in hydroxyapatite (+1.5). replace CA+H with ICA_H.
|
||
MASS -1 ICA_E 40.080000 ! CA 0 coordinate ; Calcium ion in ettringite(+1.6). replace CA+E with ICA_E.
|
||
MASS -1 ICA_T 40.080000 ! Ca 0 coordinate ; Calcium ion in tobermolite (+1.5). replace CA+T with ICA_T.
|
||
MASS -1 IOC1 15.999400 ! O 1 coordinate ; Oxygen atom silicate ion in Ca3SiO5 (-1.0)
|
||
MASS -1 IOC2 15.999400 ! O 0 coordinate ; Oxide ion in Ca3SiO5 (-1.5)
|
||
MASS -1 IOC3 15.999400 ! O 2 coordinate ; Oxygen atom in aluminate ring in Ca3Al2O6 (-0.75)
|
||
MASS -1 IOC4 15.999400 ! O 1 coordinate ; Oxygen atom in apical position in Ca3Al2O6 (-1.35)
|
||
MASS -1 IOC5 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9) and in superficial hydroxide ions (-1.05)
|
||
MASS -1 IOC6 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC7 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC8 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC9 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC10 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC11 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
|
||
MASS -1 IOC12 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite (-0.6 and -0.5)
|
||
MASS -1 IOC13 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite in apical position (-0.925 in tob 11A, -1.0 tob 14A)
|
||
MASS -1 IOC14 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite in SiOH unit (-0.66)
|
||
MASS -1 IS_AN 32.080000 ! S 1 coordinate ; S in thioketone group. replace S' with S_AN.
|
||
MASS -1 IO2_SC 15.999400 ! O 2 coordinate ; oxygen in water(-0.82, compass). replace IO2_SC with O2*
|
||
MASS -1 IHOC 1.007970 ! H 1 coordinate ; Hydrogen atom in OH group of ettringite (+0.35) and in superficial hydroxide ions (+0.3)
|
||
MASS -1 IH1O 1.007970 ! H 1 coordinate ; Hydrogen atom bonded to oxygen, nitrogen(compass)
|
||
MASS -1 IOC23 15.999400 ! O 2 coordinate ; Oxygen atom in bulk silica (-0.55)
|
||
MASS -1 IOC24 15.999400 ! O 2 coordinate ; Oxygen atom on silica surface and clay edges (-0.675 in Si-OH, -0.9 in SiO-)
|
||
!MASS -1 IOC25 15.999400 ! O 1 coordinate ; Oxygen atom in sulfate ion in calcium sulfates (-0.525)
|
||
MASS -1 IPAP 30.973800 ! P 4 coordinate ; Phosphorus atom in (hydrogen)phosphate ion in hydroxyapatite (+1.0)
|
||
MASS -1 IOAP1 15.999400 ! O 1 coordinate ; Oxygen atom in (hydrogen)phosphate ion in hydroxyapatite (-0.8 to -0.6)
|
||
MASS -1 IOAP2 15.999400 ! O 1 coordinate ; Oxygen atom in hydroxide ion in hydroxyapatite (-1.1)
|
||
MASS -1 IHOP 1.008000 ! H 1 coordinate ; Hydrogen atom in hydrogenphosphate and in hydroxide ion in apatite (+0.4 and +0.2)
|
||
!MASS -1 IHA1 1.007970 ! H 1 coordinate ; Hydrogen atom in terminal OH group in PEO (+0.4)
|
||
!MASS -1 OA1 15.999400 ! O 2 coordinate ; Oxygen atom in terminal OH group in PEO (-0.6)
|
||
MASS -1 ICPEO 12.011150 ! C 4 coordinate ; Carbon atom in backbone or terminal group in PEO. Because of duplicate, CE1 convert to CPEO
|
||
MASS -1 IHPEO 1.007970 ! H 1 coordinate ; Hydrogen atom in backbone or terminal group in PEO. Because of duplicate, HE1 convert to HPEO
|
||
MASS -1 IOPEO 15.999400 ! O 2 coordinate ; Oxygen atom in PEO backbone. Because of duplicate, OE1 convert to OPEO
|
||
MASS -1 ST 32.06000 ! S 3 coordinate ; sulfur atom in staple motif
|
||
!MASS -1 OET5 14.999400 ! O 2 coordinate ; Oxygen atom in PEO backbone with lone pairs ET5 attached (et5=-0.12)
|
||
!MASS -1 OAT5 14.999400 ! O 2 coordinate ; Oxygen atom in terminal OH group in PEO with lone pairs et5 attached (et5=-0.18)
|
||
MASS -1 IMO1 95.950000 ! Mo 6 coordinate ; Molybdenum disulfide (0.5)
|
||
MASS -1 IMO2 95.950000 ! Mo 6 coordinate ; Molybdenum disulfide (0.5)
|
||
MASS -1 ISM1 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
|
||
MASS -1 ISM2 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
|
||
MASS -1 ISM3 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
|
||
MASS -1 ISM4 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
|
||
!MASS -1 ICG1 10.011150 ! C 3 coordinate ; sp2 hybridized carbon atom in graphene sheet
|
||
!MASS -1 ICGE 1.007970 ! H 1 coordinate ; Dummy atom attached delocalized carbon of graphene
|
||
!METAL
|
||
MASS -1 IAG 107.868200 ! AG 0 coordinate ; Silver metal (HH et al. 2008)
|
||
MASS -1 IAL 26.981539 ! AL 0 coordinate ; Aluminium metal (HH et al. 2008)
|
||
MASS -1 IAU 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
|
||
MASS -1 AUL 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
|
||
MASS -1 AUS 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
|
||
MASS -1 AUD 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
|
||
MASS -1 ICU 63.546000 ! CU 0 coordinate ; Copper metal (HH et al. 2008)
|
||
MASS -1 INI 58.693400 ! NI 0 coordinate ; Nickel metal (HH et al. 2008)
|
||
MASS -1 IPB 207.200000 ! PB 0 coordinate ; Lead metal (HH et al. 2008)
|
||
MASS -1 IPD 106.420000 ! PD 0 coordinate ; Palladium metal (HH et al. 2008)
|
||
MASS -1 IPT 195.084000 ! PT 0 coordinate ; Platinum metal (HH et al. 2008)
|
||
MASS -1 IAC 227.00000 ! AC 0 coordinate ; Actinium metal (HH et al. ****)
|
||
MASS -1 ICA 40.07800 ! CA 0 coordinate ; Calcium (α) metal (HH et al. ****)
|
||
MASS -1 ICE 140.11600 ! CE 0 coordinate ; Cerium (γ) metal (HH et al. ****)
|
||
MASS -1 IES 252.00000 ! ES 0 coordinate ; Einsteinium (β) metal (HH et al. ****)
|
||
MASS -1 IIR 192.21700 ! IR 0 coordinate ; Iridium metal (HH et al. ****)
|
||
MASS -1 IFE 55.84700 ! FE 0 coordinate ; Iron (γ) metal (HH et al. ****)
|
||
MASS -1 IRH 102.90550 ! RH 0 coordinate ; Rhodium metal (HH et al. ****)
|
||
MASS -1 ISR 87.62000 ! SR 0 coordinate ; Strontium metal (HH et al. ****)
|
||
MASS -1 ITH 232.03770 ! TH 0 coordinate ; Thorium metal (HH et al. ****)
|
||
MASS -1 IYB 173.04500 ! YB 0 coordinate ; Ytterbium metal (HH et al. ****)
|
||
!MASS -1 SG 32.080000 ! S 1 coordinate ; S in Calcium Sulphate Minerals.
|
||
MASS -1 ALO1 26.981539 ! AL 6 coordinate ; Aluminium alpha-Al2O3 (non-bond oxide model charge: +1.62)
|
||
MASS -1 OAL1 15.999400 ! O 4 coordinate ; Oxygen alpha-Al2O3 (non-bond oxide model charge: -1.08)
|
||
MASS -1 CRO1 51.996000 ! Cr 6 coordinate ; Chromium alpha-Cr2O3 (non-bond oxide model charge: +1.65)
|
||
MASS -1 OCR1 15.999400 ! O 4 coordinate ; Oxygen alpha-Cr2O3 (non-bond oxide model charge: -1.10)
|
||
MASS -1 FEO1 55.84700 ! FE 6 coordinate ; Iron alpha-Fe2O3 (non-bond oxide model charge: +1.74)
|
||
MASS -1 OFE1 15.999400 ! O 4 coordinate ; Oxygen alpha-Fe2O3 (non-bond oxide model charge: -1.16)
|
||
MASS -1 CAO1 40.08000 ! Ca 6 coordinate ; Calcium CaO (non-bond oxide model charge: +1.23)
|
||
MASS -1 OCA1 15.999400 ! O 6 coordinate ; Oxygen CaO (non-bond oxide model charge: -1.23)
|
||
MASS -1 MGO1 24.30500 ! Mg 6 coordinate ; Magnesium MgO (non-bond oxide model charge: +1.06)
|
||
MASS -1 OMG1 15.999400 ! O 6 coordinate ; Oxygen MgO (non-bond oxide model charge: -1.06)
|
||
MASS -1 NIO1 58.710000 ! Ni 6 coordinate ; Mickel NiO (non-bond oxide model charge: +1.10)
|
||
MASS -1 ONI1 15.999400 ! O 6 coordinate ; Oxygen NiO (non-bond oxide model charge: -1.10)
|
||
MASS -1 CAO2 40.08000 ! Ca 0 coordinate ; Calcium Ca(OH)2 (non-bond hydroxide model charge: +1.70)
|
||
MASS -1 OCA2 15.999400 ! O 0 coordinate ; Oxygen Ca(OH)2 (non-bond hydroxide model charge: -1.32) Hydrogen hop (charge +0.470)
|
||
MASS -1 NIO2 58.710000 ! Ni 0 coordinate ; Nickel Ni(OH)2 (non-bond hydroxide model charge: +1.36)
|
||
MASS -1 ONI2 15.999400 ! O 0 coordinate ; Oxygen Ni(OH)2 (non-bond hydroxide model charge: -0.96) Hydrogen hop (charge +0.28)
|
||
MASS -1 MGO2 24.305000 ! Mg 0 coordinate ; Magnesium Mg(OH)2 (non-bond hydroxide model charge: +1.35)
|
||
MASS -1 OMG2 15.999400 ! O 0 coordinate ; Oxygen Mg(OH)2 (non-bond hydroxide model charge: -1.02) Hydrogen hop (charge +0.3450)
|
||
MASS -1 ICG1 10.011150 ! C 3 coordinate ; sp2 hybridized carbon in graphite/graphene/CNT (+0.25), needs 2 pi electrons (cge)
|
||
MASS -1 ICGE 1.000000 ! e 0 coordinate ; Virtual pi electron attached to aromatic carbon (-0.125)
|
||
MASS -1 IW1 183.840000 ! W 6 coordinate ; Tungsten atom in tungsten disulfide (+0.360)
|
||
MASS -1 IW2 183.840000 ! W 6 coordinate ; Tungsten atom in tungsten disulfide (+0.360)BONDS
|
||
MASS -1 ISW1 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! V (bond) = Kb(b-b0)**2
|
||
MASS -1 ISW2 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! Kb: kcal/mole/A**2
|
||
MASS -1 ISW3 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! b0: A
|
||
MASS -1 ISW4 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! atom type Kb b0
|
||
! Battery Oxide (LiCoO2)
|
||
MASS -1 LI 6.941000 ! Li+
|
||
MASS -1 COO 58.933200 ! Co
|
||
MASS -1 OCO1 15.999400 ! Oxygen
|
||
MASS -1 OCO2 15.999400 ! Oxygen
|
||
! Gases
|
||
MASS -1 H2G 2.016000 ! H2
|
||
MASS -1 N2G 28.014000 ! N2
|
||
MASS -1 O2G 31.998800 ! O2
|
||
|
||
BONDS
|
||
! V (bond) = Kb(b-b0)**2
|
||
! Kb: kcal/mole/A**2
|
||
! b0: A
|
||
! atom type Kb b0
|
||
!ligand protect
|
||
SG311 AUL 149.9282 2.33
|
||
SG311 AUD 149.9282 2.33
|
||
SG311 AUS 149.9282 2.41
|
||
SG311 IAU 149.9282 2.41
|
||
!
|
||
!CNT
|
||
!
|
||
!ICG1 ICG1 480.0000 1.42
|
||
!ICG1 ICGE 250.0000 0.65
|
||
ICG1 HGR61 340.00 1.0800 ! PROT phe,tyr JES 8/25/89
|
||
!
|
||
!CLAY MINERALS
|
||
!
|
||
IAY1 IOY4 430.0000 2.0412
|
||
IAY1 IOY5 430.0000 2.0234
|
||
IAY1 IOY6 430.0000 2.0170
|
||
IAY1 IOY7 430.0000 2.0212
|
||
IAY1 IOY8 430.0000 2.0433
|
||
IAY1 IOY9 430.0000 2.0128
|
||
IMY1 IOY4 430.0000 2.0412
|
||
IMY1 IOY5 430.0000 2.0234
|
||
IMY1 IOY6 430.0000 2.0170
|
||
IMY1 IOY7 430.0000 2.0212
|
||
IMY1 IOY8 430.0000 2.0433
|
||
IMY1 IOY9 430.0000 2.0128
|
||
IAYT1 IOY1 430.0000 1.7262
|
||
IAYT1 IOY2 430.0000 1.7167
|
||
IAYT1 IOY3 430.0000 1.7430
|
||
IAYT1 IOY4 430.0000 1.7315
|
||
IAYT1 IOY7 430.0000 1.7315
|
||
IAYT1 IOC24 285.0000 1.6800
|
||
IAY2 IOY4 430.0000 2.0212
|
||
IAY2 IOY5 430.0000 2.0433
|
||
IAY2 IOY6 430.0000 2.0128
|
||
IAY2 IOY7 430.0000 2.0412
|
||
IAY2 IOY8 430.0000 2.0234
|
||
IAY2 IOY9 430.0000 2.0170
|
||
IAYT2 IOY1 430.0000 1.7283
|
||
IAYT2 IOY2 430.0000 1.7230
|
||
IAYT2 IOY3 430.0000 1.7230
|
||
IAYT2 IOY5 430.0000 1.7304
|
||
IAYT2 IOY8 430.0000 1.7304
|
||
IAYT2 IOC24 285.0000 1.6800
|
||
ISY1 IOY1 430.0000 1.7262
|
||
ISY1 IOY2 430.0000 1.7167
|
||
ISY1 IOY3 430.0000 1.7430
|
||
ISY1 IOY4 430.0000 1.7315
|
||
ISY1 IOY7 430.0000 1.7315
|
||
ISY1 IOC24 285.0000 1.6800
|
||
ISY2 IOY1 430.0000 1.7283
|
||
ISY2 IOY2 430.0000 1.7230
|
||
ISY2 IOY3 430.0000 1.7230
|
||
ISY2 IOY5 430.0000 1.7304
|
||
ISY2 IOY8 430.0000 1.7304
|
||
ISY2 IOC24 285.0000 1.6800
|
||
IOY1 IHOK 495.0000 0.9290
|
||
IOY4 IHOK 495.0000 0.9290
|
||
IOY4 IHOY 495.0000 0.9290
|
||
IOY5 IHOK 495.0000 0.9290
|
||
IOY6 IHOK 495.0000 0.9290
|
||
IOY6 IHOY 495.0000 0.9290
|
||
IOY7 IHOY 495.0000 0.9290
|
||
IOY9 IHOY 495.0000 0.9290
|
||
!Silica
|
||
ISC4 IOC23 285.0000 1.6800
|
||
ISC4 IOC24 285.0000 1.6800
|
||
IOC23 IHOY 495.0000 0.9450
|
||
IOC24 IHOY 495.0000 0.9450
|
||
!
|
||
!caly_mineral_tpatch_bond
|
||
!
|
||
!IOY1 IHOY 495.0000 1.6100 ! pres PYOHY1 in pyrophyllite
|
||
IOY2 IHOK 495.0000 1.0600 ! pres KAOHX2 in kaolinite
|
||
IOY3 IHOK 495.0000 1.0600 ! pres KAOHX1 in kaolinite
|
||
IOY8 IHOK 495.0000 1.0600 ! pres KAOHX1 in kaolinite
|
||
IOY7 IHOK 495.0000 1.0600 ! pres KAOHX1 in kaolinite
|
||
IOY9 IHOK 495.0000 1.0600 ! pres KAOHX1 in kaolinite
|
||
IOY1 IHOY 430.0000 0.9300 ! PYOHY1_tpatch
|
||
IOY2 IHOY 430.0000 0.9300 ! PYROX1_tpatch
|
||
IOY3 IHOY 430.0000 0.9300 ! PYROX2_tpatch
|
||
!
|
||
!CEMENT MINERALS & silica & ca_sulfate
|
||
ISC1 IOC1 250.0000 1.6800
|
||
ISC2 IOC12 430.0000 1.6900
|
||
ISC2 IOC13 430.0000 1.6200
|
||
ISC2 IOC14 430.0000 1.6880
|
||
!ISC2 OC22 430.0000 1.6300
|
||
ISC3 IOC12 430.0000 1.6900 ! come from ISC2 IOC12 and has to be changed
|
||
ISC3 IOC13 430.0000 1.6200 ! come from ISC2 IOC13 and has to be changed
|
||
ISC3 IOC14 430.0000 1.6880 ! come from ISC2 IOC14 and has to be changed
|
||
IS_AN IOC11 550.0000 1.5000 ! ettringite & anhydrite
|
||
IAC1 IOC3 180.0000 1.9800
|
||
IAC1 IOC4 180.0000 1.8100
|
||
IAC2 IOC5 350.0000 2.0200 ! ettringite
|
||
IAC2 IOC6 350.0000 2.0200 ! ettringite, replace with IAC2 CO5.
|
||
IAC2 IOC7 350.0000 2.0200 ! ettringite, replace with IAC2 CO5.
|
||
IAC2 IOC8 350.0000 2.0200 ! ettringite, replace with IAC2 CO5.
|
||
IAC2 IOC9 350.0000 2.0200 ! ettringite, replace with IAC2 CO5.
|
||
IAC2 IOC10 350.0000 2.0200 ! ettringite, replace with IAC2 CO5.
|
||
IOC4 IHOC 495.0000 0.9290
|
||
IOC5 IHOC 495.0000 0.9290 ! ettringite
|
||
IOC6 IHOC 495.0000 0.9290 ! ettringite, replace with OC5-HOC.
|
||
IOC7 IHOC 495.0000 0.9290 ! ettringite, replace with OC5-HOC.
|
||
IOC8 IHOC 495.0000 0.9290 ! ettringite, replace with OC5-HOC.
|
||
IOC9 IHOC 495.0000 0.9290 ! ettringite, replace with OC5-HOC.
|
||
IOC10 IHOC 495.0000 0.9290 ! ettringite, replace with OC5-HOC.
|
||
IOC14 IHOY 495.0000 0.9450
|
||
IPAP IOAP1 430.0000 1.5700
|
||
IOAP1 IHOP 500.0000 0.9400
|
||
IOAP2 IHOP 500.0000 0.9400
|
||
ICPEO IOPEO 273.2000 1.4000
|
||
ICPEO ICPEO 322.7158 1.5260
|
||
ICPEO IHPEO 340.6175 1.0900
|
||
ISCS IOCS 380.0000 1.505 ! S-O in Calcium Sulphates
|
||
IO_SC IH_SC 540.6336 0.9600 ! flexible SPC water(from CVFF)
|
||
IO2_SC IH1O 552.0000 0.9572 ! hemihydrate in the water(from PCFF)
|
||
!
|
||
!cement_mineral_tpach_bond
|
||
!
|
||
IOC12 IHOY 495.0000 0.9290 ! tombermolite, TMOHY1 for tpatch.
|
||
!
|
||
!MOLYBDENITE ORE (MOLYBDENUM DISULFIDE)
|
||
ISM1 IMO1 118.0000 2.3900
|
||
ISM2 IMO1 118.0000 2.3900
|
||
ISM3 IMO1 118.0000 2.3900
|
||
ISM4 IMO1 118.0000 2.3900
|
||
ISM1 IMO2 118.0000 2.3900
|
||
ISM2 IMO2 118.0000 2.3900
|
||
ISM3 IMO2 118.0000 2.3900
|
||
ISM4 IMO2 118.0000 2.3900
|
||
!Hydroxides (Ca(OH)2, Mg(OH)2 and NiOH2)
|
||
OCA2 IHOP 520.0000 0.8800
|
||
OMG2 IHOP 530.0000 0.9500
|
||
ONI2 IHOP 515.0000 1.1000
|
||
!
|
||
!Graphite/Graphene/CNT
|
||
!
|
||
ICG1 ICG1 280.000 1.4000 ! graphite/graphene/CNT
|
||
ICG1 ICGE 400.000 0.6000 ! graphite/graphene/CNT
|
||
!
|
||
!WS2 (TUNGSTEN DISULFIDE)
|
||
!
|
||
ISW1 IW1 185.0000 2.4150
|
||
ISW2 IW1 185.0000 2.4150
|
||
ISW3 IW1 185.0000 2.4150
|
||
ISW4 IW1 185.0000 2.4150
|
||
ISW1 IW2 185.0000 2.4150
|
||
ISW2 IW2 185.0000 2.4150
|
||
ISW3 IW2 185.0000 2.4150
|
||
ISW4 IW2 185.0000 2.4150
|
||
!
|
||
!Gases
|
||
H2G H2G 350.0000 0.7414
|
||
N2G N2G 1595.0000 1.0977
|
||
O2G O2G 820.2000 1.2074
|
||
!
|
||
!Battery oxide (LiCoO2)
|
||
COO OCO1 250.0000 2.095
|
||
COO OCO2 250.0000 2.095
|
||
|
||
ANGLES
|
||
!quadratic_angle Theta0 K2
|
||
! V(angle) = Ktheta(Theta - Theta0)**2
|
||
! V(Urey-Bradley) = Kub(S-S0)**2
|
||
! Ketheta: kcal/mole/rad**2
|
||
! Theta0: degrees
|
||
! Kub: kcal/mole/A**2 (Urey-Bradley)
|
||
! S0: A
|
||
! atom type Ktheta Theta0 Kub S0
|
||
! atom type K2 Theta
|
||
! ligand functionalized
|
||
IAU ST AUL 110.000 91.3
|
||
ST AUL SG311 110.000 172.4
|
||
ST AUL ST 110.000 172.4
|
||
AUL ST AUL 110.000 100.0
|
||
AUL SG311 CG331 34.9832 111.6
|
||
AUD SG311 CG331 34.9832 111.6
|
||
AUS SG311 CG331 34.9832 106.8
|
||
IAU SG311 CG331 34.9832 106.8
|
||
IAU SG311 IAU 110.000 91.3
|
||
AUS SG311 AUS 110.000 91.3
|
||
AUS SG311 AUL 110.000 91.3
|
||
IAU SG311 AUL 110.000 91.3
|
||
AUS SG311 AUD 110.000 91.3
|
||
SG311 AUS SG311 0.000 91.3
|
||
SG311 AUL SG311 110.000 172.4
|
||
SG311 AUD SG311 110.000 172.4
|
||
SG311 IAU SG311 110.000 172.4
|
||
AUL SG311 AUL 110.000 100.0
|
||
AUD SG311 AUD 349.006 119.2
|
||
AUL SG311 CG321 34.9832 111.6
|
||
AUD SG311 CG321 34.9832 111.6
|
||
AUS SG311 CG321 34.9832 106.8
|
||
IAU SG311 CG321 34.9832 106.8
|
||
!
|
||
!CNT
|
||
!
|
||
!ICG1 ICG1 ICG1 90.000 120.0
|
||
!ICG1 ICG1 ICGE 50.000 90.0
|
||
!ICGE ICG1 ICGE 50.000 180.0
|
||
ICG1 ICG1 HGR61 30.00 120.00 22.00 2.15250 ! PROT JES 8/25/89 benzene
|
||
ICGE ICG1 HGR61 50.000 90.0
|
||
!
|
||
!CLAY MIMERALS
|
||
!
|
||
ISY1 IOY4 IAY1 170.0000 127.5000
|
||
ISY1 IOY4 IMY1 170.0000 127.5000
|
||
ISY1 IOY4 IAY2 170.0000 123.7000
|
||
ISY1 IOY7 IAY1 170.0000 123.7000
|
||
ISY1 IOY7 IMY1 170.0000 123.7000
|
||
ISY1 IOY7 IAY2 170.0000 127.5000
|
||
IAYT1 IOY4 IAY1 170.0000 127.5000
|
||
IAYT1 IOY4 IMY1 170.0000 127.5000
|
||
IAYT1 IOY4 IAY2 170.0000 123.7000
|
||
IAYT1 IOY7 IAY1 170.0000 123.7000
|
||
IAYT1 IOY7 IMY1 170.0000 123.7000
|
||
IAYT1 IOY7 IAY2 170.0000 127.5000
|
||
ISY2 IOY5 IAY1 170.0000 123.8000
|
||
ISY2 IOY5 IMY1 170.0000 123.8000
|
||
ISY2 IOY5 IAY2 170.0000 127.2000
|
||
ISY2 IOY8 IAY1 170.0000 127.2000
|
||
ISY2 IOY8 IMY1 170.0000 127.2000
|
||
ISY2 IOY8 IAY2 170.0000 123.8000
|
||
IAYT2 IOY5 IAY1 170.0000 123.8000
|
||
IAYT2 IOY5 IMY1 170.0000 123.8000
|
||
IAYT2 IOY5 IAY2 170.0000 127.2000
|
||
IAYT2 IOY8 IAY1 170.0000 127.2000
|
||
IAYT2 IOY8 IMY1 170.0000 127.2000
|
||
IAYT2 IOY8 IAY2 170.0000 123.8000
|
||
IAY1 IOY4 IAY2 170.0000 101.6000
|
||
IAY1 IOY5 IAY2 170.0000 101.6000
|
||
IAY1 IOY6 IAY2 170.0000 103.0000
|
||
IAY1 IOY7 IAY2 170.0000 101.6000
|
||
IAY1 IOY8 IAY2 170.0000 101.6000
|
||
IAY1 IOY9 IAY2 170.0000 103.0000
|
||
IMY1 IOY4 IAY2 170.0000 101.6000
|
||
IMY1 IOY5 IAY2 170.0000 101.6000
|
||
IMY1 IOY6 IAY2 170.0000 103.0000
|
||
IMY1 IOY7 IAY2 170.0000 101.6000
|
||
IMY1 IOY8 IAY2 170.0000 101.6000
|
||
IMY1 IOY9 IAY2 170.0000 103.0000
|
||
ISY1 IOY1 ISY2 170.0000 128.8000
|
||
ISY1 IOY2 ISY2 170.0000 139.9000
|
||
ISY1 IOY3 ISY2 170.0000 128.2000
|
||
IAYT1 IOY1 ISY2 170.0000 128.8000
|
||
IAYT1 IOY2 ISY2 170.0000 139.9000
|
||
IAYT1 IOY3 ISY2 170.0000 128.2000
|
||
IAYT2 IOY1 ISY1 170.0000 128.8000
|
||
IAYT2 IOY2 ISY1 170.0000 139.9000
|
||
IAYT2 IOY3 ISY1 170.0000 128.2000
|
||
IOY1 ISY1 IOY2 170.0000 110.0000
|
||
IOY2 ISY1 IOY3 170.0000 106.7000
|
||
IOY3 ISY1 IOY1 170.0000 107.0000
|
||
IOY1 ISY1 IOY4 170.0000 110.0000
|
||
IOY2 ISY1 IOY4 170.0000 112.5000
|
||
IOY3 ISY1 IOY4 170.0000 110.3000
|
||
IOY1 ISY1 IOY7 170.0000 110.0000
|
||
IOY2 ISY1 IOY7 170.0000 112.5000
|
||
IOY3 ISY1 IOY7 170.0000 110.3000
|
||
IOY1 IAYT1 IOY2 170.0000 110.0000
|
||
IOY2 IAYT1 IOY3 170.0000 106.7000
|
||
IOY3 IAYT1 IOY1 170.0000 107.0000
|
||
IOY1 IAYT1 IOY4 170.0000 110.0000
|
||
IOY2 IAYT1 IOY4 170.0000 112.5000
|
||
IOY3 IAYT1 IOY4 170.0000 110.3000
|
||
IOY1 IAYT1 IOY7 170.0000 110.0000
|
||
IOY2 IAYT1 IOY7 170.0000 112.5000
|
||
IOY3 IAYT1 IOY7 170.0000 110.3000
|
||
IOY1 ISY2 IOY2 170.0000 107.0000
|
||
IOY2 ISY2 IOY3 170.0000 109.6000
|
||
IOY3 ISY2 IOY1 170.0000 107.3000
|
||
IOY1 ISY2 IOY5 170.0000 110.2000
|
||
IOY2 ISY2 IOY5 170.0000 112.2000
|
||
IOY3 ISY2 IOY5 170.0000 110.4000
|
||
IOY1 ISY2 IOY8 170.0000 110.2000
|
||
IOY2 ISY2 IOY8 170.0000 112.2000
|
||
IOY3 ISY2 IOY8 170.0000 110.4000
|
||
IOY1 IAYT2 IOY2 170.0000 107.0000
|
||
IOY2 IAYT2 IOY3 170.0000 109.6000
|
||
IOY3 IAYT2 IOY1 170.0000 107.3000
|
||
IOY1 IAYT2 IOY5 170.0000 110.2000
|
||
IOY2 IAYT2 IOY5 170.0000 112.2000
|
||
IOY3 IAYT2 IOY5 170.0000 110.4000
|
||
IOY1 IAYT2 IOY8 170.0000 110.2000
|
||
IOY2 IAYT2 IOY8 170.0000 112.2000
|
||
IOY3 IAYT2 IOY8 170.0000 110.4000
|
||
IOY4 IAY1 IOY5 170.0000 92.8000
|
||
IOY4 IAY1 IOY6 170.0000 92.7000
|
||
IOY4 IAY1 IOY7 170.0000 78.4000
|
||
IOY4 IAY1 IOY8 170.0000 98.2000
|
||
IOY4 IAY1 IOY9 170.0000 167.1000
|
||
IOY5 IAY1 IOY6 170.0000 94.8000
|
||
IOY5 IAY1 IOY7 170.0000 166.7000
|
||
IOY5 IAY1 IOY8 170.0000 78.4000
|
||
IOY5 IAY1 IOY9 170.0000 95.8000
|
||
IOY6 IAY1 IOY7 170.0000 95.6000
|
||
IOY6 IMY1 IOY7 170.0000 95.6000
|
||
IOY6 IAY1 IOY8 170.0000 167.3000
|
||
IOY6 IAY1 IOY9 170.0000 77.0000
|
||
IOY9 IAY1 IOY9 170.0000 77.0000
|
||
IOY4 IMY1 IOY5 170.0000 92.8000
|
||
IOY4 IMY1 IOY6 170.0000 92.7000
|
||
IOY4 IMY1 IOY7 170.0000 78.4000
|
||
IOY4 IMY1 IOY8 170.0000 98.2000
|
||
IOY4 IMY1 IOY9 170.0000 167.1000
|
||
IOY5 IMY1 IOY6 170.0000 94.8000
|
||
IOY5 IMY1 IOY7 170.0000 166.7000
|
||
IOY5 IMY1 IOY8 170.0000 78.4000
|
||
IOY5 IMY1 IOY9 170.0000 95.8000
|
||
IOY6 IMY1 IOY8 170.0000 167.3000
|
||
IOY6 IMY1 IOY9 170.0000 77.0000
|
||
IOY9 IMY1 IOY9 170.0000 77.0000
|
||
IOY9 IAY2 IOY9 170.0000 77.0000
|
||
IOY7 IAY1 IOY8 170.0000 92.9000
|
||
IOY7 IAY1 IOY9 170.0000 94.7000
|
||
IOY8 IAY1 IOY9 170.0000 92.9000
|
||
IOY7 IMY1 IOY8 170.0000 92.9000
|
||
IOY7 IMY1 IOY9 170.0000 94.7000
|
||
IOY8 IMY1 IOY9 170.0000 92.9000
|
||
IOY4 IAY2 IOY5 170.0000 92.9000
|
||
IOY4 IAY2 IOY6 170.0000 94.7000
|
||
IOY4 IAY2 IOY7 170.0000 78.4000
|
||
IOY4 IAY2 IOY8 170.0000 166.7000
|
||
IOY4 IAY2 IOY9 170.0000 95.6000
|
||
IOY5 IAY2 IOY6 170.0000 92.9000
|
||
IOY5 IAY2 IOY7 170.0000 98.2000
|
||
IOY5 IAY2 IOY8 170.0000 78.4000
|
||
IOY5 IAY2 IOY9 170.0000 167.3000
|
||
IOY6 IAY2 IOY7 170.0000 167.1000
|
||
IOY6 IAY2 IOY8 170.0000 95.8000
|
||
IOY6 IAY2 IOY9 170.0000 77.0000
|
||
IOY7 IAY2 IOY8 170.0000 92.8000
|
||
IOY7 IAY2 IOY9 170.0000 92.7000
|
||
IOY8 IAY2 IOY9 170.0000 94.8000
|
||
IHOK IOY2 IAYT2 45.0000 126.0000
|
||
IHOY IOY6 IAY1 45.0000 126.0000
|
||
IHOY IOY6 IMY1 45.0000 126.0000
|
||
IHOY IOY6 IAY2 45.0000 126.0000
|
||
IHOY IOY9 IAY1 45.0000 126.0000
|
||
IHOY IOY9 IMY1 45.0000 126.0000
|
||
IHOY IOY9 IAY2 45.0000 126.0000
|
||
IHOK IOY4 IAY1 45.0000 126.0000
|
||
IHOK IOY4 IMY1 45.0000 126.0000
|
||
IHOY IOY4 IAY2 45.0000 126.0000
|
||
IHOK IOY4 IAY2 45.0000 126.0000
|
||
IHOK IOY5 IAY1 45.0000 126.0000
|
||
IHOK IOY5 IMY1 45.0000 126.0000
|
||
IHOK IOY5 IAY2 45.0000 126.0000
|
||
IHOK IOY6 IAY1 45.0000 126.0000
|
||
IHOY IOY8 IAY1 45.0000 126.0000
|
||
IHOY IOY5 IAY1 45.0000 126.0000
|
||
IHOK IOY6 IMY1 45.0000 126.0000
|
||
IHOY IOY8 IMY1 45.0000 126.0000
|
||
IHOY IOY5 IMY1 45.0000 126.0000
|
||
IHOK IOY6 IAY2 45.0000 126.0000
|
||
IHOK IOY8 IAY1 45.0000 126.0000
|
||
IHOK IOY9 IAY1 45.0000 126.0000
|
||
IHOK IOY8 IMY1 45.0000 126.0000
|
||
IHOK IOY9 IMY1 45.0000 126.0000
|
||
IHOK IOY9 IAY2 45.0000 126.0000
|
||
IHOK IOY7 IAY1 45.0000 126.0000
|
||
IHOK IOY7 IMY1 45.0000 126.0000
|
||
IHOK IOY7 IAY2 45.0000 126.0000
|
||
IAY2 IOY7 IHOY 45.0000 126.0000
|
||
IAY1 IOY4 IHOY 45.0000 126.0000
|
||
IMY1 IOY4 IHOY 45.0000 126.0000
|
||
IHOY IOY7 IAY1 45.0000 126.0000
|
||
IHOY IOY7 IMY1 45.0000 126.0000
|
||
IHOY IOC24 ISY1 50.0000 115.0000
|
||
IHOY IOC24 ISY2 50.0000 115.0000
|
||
IHOY IOC24 IAYT1 50.0000 115.0000
|
||
IHOY IOC24 IAYT2 50.0000 115.0000
|
||
IOC24 ISY1 IOY1 100.0000 109.5000
|
||
IOC24 ISY1 IOY2 100.0000 109.5000
|
||
IOC24 ISY1 IOY3 100.0000 109.5000
|
||
IOC24 ISY1 IOY4 100.0000 109.5000
|
||
IOC24 ISY1 IOY7 100.0000 109.5000
|
||
IOC24 ISY2 IOY1 100.0000 109.5000
|
||
IOC24 ISY2 IOY2 100.0000 109.5000
|
||
IOC24 ISY2 IOY3 100.0000 109.5000
|
||
IOC24 ISY2 IOY5 100.0000 109.5000
|
||
IOC24 ISY2 IOY8 100.0000 109.5000
|
||
IOC24 IAYT1 IOY1 100.0000 109.5000
|
||
IOC24 IAYT1 IOY2 100.0000 109.5000
|
||
IOC24 IAYT1 IOY3 100.0000 109.5000
|
||
IOC24 IAYT1 IOY4 100.0000 109.5000
|
||
IOC24 IAYT1 IOY7 100.0000 109.5000
|
||
IOC24 IAYT2 IOY1 100.0000 109.5000
|
||
IOC24 IAYT2 IOY2 100.0000 109.5000
|
||
IOC24 IAYT2 IOY3 100.0000 109.5000
|
||
IOC24 IAYT2 IOY5 100.0000 109.5000
|
||
IOC24 IAYT2 IOY8 100.0000 109.5000
|
||
IOC24 ISY1 IOC24 100.0000 109.5000
|
||
IOC24 ISY2 IOC24 100.0000 109.5000
|
||
IOC24 IAYT1 IOC24 100.0000 109.5000
|
||
IOC24 IAYT2 IOC24 100.0000 109.5000
|
||
!Silica
|
||
IOC23 ISC4 IOC23 100.000 109.5000
|
||
IOC24 ISC4 IOC24 100.000 109.5000
|
||
IOC23 ISC4 IOC24 100.000 109.5000
|
||
ISC4 IOC23 ISC4 100.000 149.0000
|
||
ISC4 IOC24 ISC4 100.000 149.0000
|
||
ISC4 IOC23 IHOY 50.000 115.0000
|
||
ISC4 IOC24 IHOY 50.000 115.0000
|
||
|
||
!kaolinite
|
||
IOY5 ISY1 IOC24 100.000 109.5000
|
||
IOY6 ISY1 IOC24 100.000 109.5000
|
||
IOY8 ISY1 IOC24 100.000 109.5000
|
||
IOY9 ISY1 IOC24 100.000 109.5000
|
||
IOY4 ISY2 IOC24 100.000 109.5000
|
||
IOY6 ISY2 IOC24 100.000 109.5000
|
||
IOY7 ISY2 IOC24 100.000 109.5000
|
||
IOY9 ISY2 IOC24 100.000 109.5000
|
||
!
|
||
!clay_mineral_tpatch_angle
|
||
!
|
||
ISY1 IOY1 IHOY 170.0000 131.42 ! PYOHY3_tpatch
|
||
ISY1 IOY2 IHOY 170.0000 144.68 ! PYOHX1_tpatch
|
||
ISY1 IOY3 IHOY 170.0000 131.53 ! PYOHX4_tpatch
|
||
ISY2 IOY1 IHOY 170.0000 131.42 ! PYOHY1_tpatch
|
||
ISY2 IOY2 IHOY 170.0000 144.68 ! PYOHX5_tpatch
|
||
ISY2 IOY3 IHOY 170.0000 131.52 ! PYOHX2_tpatch
|
||
IAYT2 IOY2 IHOY 170.0000 139.8600 ! MIOHX3
|
||
ISY1 IOY2 IHOK 170.0000 151.0100 ! for replacing O9 with O9-H11 in kaolinate terminal
|
||
ISY1 IOY3 IHOK 170.0000 138.8736 ! for replacing SI1 with SI1-O19-H12 in kaolinate terminal
|
||
ISY2 IOY1 IHOK 170.0000 120.0000 ! for replacing O8 with O8-H9 in kaolinate terminal
|
||
ISY2 IOY3 IHOK 170.0000 120.0000 ! for replacing O10 with O10-H10 in kaolinate terminal
|
||
ISY2 IOY2 IHOK 170.0000 151.0060 ! for SI2 with SI2-O20-H13 in kaolinate terminal
|
||
ISY1 IOY1 IHOK 170.0000 129.8500 ! for replacing SI3 with SI3-O21-H14 in kaolinite terminal
|
||
!CEMENT MINERALS & silica & ca_sulfate
|
||
!
|
||
IOC1 ISC1 IOC1 160.0000 109.5000
|
||
IOC3 IAC1 IOC3 110.0000 111.5000
|
||
IAC1 IOC3 IAC1 110.0000 156.7000
|
||
IOC3 IAC1 IOC4 110.0000 105.0000
|
||
IOC4 IAC1 IOC4 110.0000 121.0000
|
||
IOC5 IAC2 IOC6 80.0000 90.0000 ! ettringite
|
||
IOC5 IAC2 IOC7 80.0000 90.0000 ! ettringite
|
||
IOC5 IAC2 IOC8 80.0000 180.0000 ! ettringite
|
||
IOC5 IAC2 IOC9 80.0000 90.0000 ! ettringite
|
||
IOC5 IAC2 IOC10 80.0000 90.0000 ! ettringite
|
||
IOC6 IAC2 IOC7 80.0000 90.0000 ! ettringite
|
||
IOC6 IAC2 IOC8 80.0000 90.0000 ! ettringite
|
||
IOC6 IAC2 IOC9 80.0000 180.0000 ! ettringite
|
||
IOC6 IAC2 IOC10 80.0000 90.0000 ! ettringite
|
||
IOC7 IAC2 IOC8 80.0000 90.0000 ! ettringite
|
||
IOC7 IAC2 IOC9 80.0000 90.0000 ! ettringite
|
||
IOC7 IAC2 IOC10 80.0000 180.0000 ! ettringite
|
||
IOC8 IAC2 IOC9 80.0000 90.0000 ! ettringite
|
||
IOC8 IAC2 IOC10 80.0000 90.0000 ! ettringite
|
||
IOC9 IAC2 IOC10 80.0000 90.0000 ! ettringite
|
||
IAC2 IOC5 IHOC 40.0000 115.0000 ! ettringite
|
||
IAC2 IOC6 IHOC 40.0000 115.0000 ! ettringite
|
||
IAC2 IOC7 IHOC 40.0000 115.0000 ! ettringite
|
||
IAC2 IOC8 IHOC 40.0000 115.0000 ! ettringite
|
||
IAC2 IOC9 IHOC 40.0000 115.0000 ! ettringite
|
||
IAC2 IOC10 IHOC 40.0000 115.0000 ! ettringite
|
||
IOC11 IS_AN IOC11 130.0000 109.5000 ! test for error ettringite & anhydrite & gyps & hemi
|
||
IHOC IOC4 IAC1 40.0000 115.0000
|
||
ISC2 IOC12 ISC2 170.0000 144.0000
|
||
ISC2 IOC12 ISC3 170.0000 139.0000
|
||
ISC3 IOC12 ISC3 170.0000 174.5000
|
||
ISC3 IOC14 IHOY 50.0000 125.0000
|
||
IOC12 ISC2 IOC12 170.0000 100.2000
|
||
IOC12 ISC2 IOC13 170.0000 111.5000
|
||
IOC12 ISC3 IOC12 170.0000 107.0000
|
||
IOC12 ISC3 IOC14 170.0000 111.0000
|
||
IOC13 ISC2 IOC13 170.0000 112.5000
|
||
IOAP1 IPAP IOAP1 125.0000 109.4700 !
|
||
IHOP IOAP1 IPAP 50.0000 115.0000
|
||
IOPEO ICPEO ICPEO 70.0000 109.5000
|
||
IOPEO ICPEO IHPEO 57.0000 109.5000
|
||
IHPEO ICPEO IHPEO 39.5000 106.4000
|
||
ICPEO ICPEO IHPEO 44.4000 110.0000
|
||
ICPEO IOPEO ICPEO 60.0000 107.0000
|
||
IOCS ISCS IOCS 170.0000 109.5000 ! O-S-O angle in Calcium Sulphates
|
||
IH_SC IO_SC IH_SC 50.0000 104.5000
|
||
IH1O IO2_SC IH1O 46.6500 104.5200
|
||
!
|
||
!cement_mineral_tpatch_angle
|
||
!
|
||
IOC13 ISC2 IOC14 170.0000 111.7400 ! TBOHY2
|
||
IOC12 ISC2 IOC14 170.0000 101.0200 ! TBOHY2
|
||
ISC2 IOC14 IHOY 50.0000 136.1500 ! TBOHY2
|
||
IOC14 ISC3 IOC14 170.0000 110.9800 ! TBOHY5
|
||
ISC2 IOC12 IHOY 170.0000 140.1041 ! TOBM in TMOHY1 for tpatch
|
||
ISC3 IOC12 IHOY 170.0000 135.3300 ! TOBM in TMOHY5 for tpatch
|
||
!
|
||
!MOLYBDENITE ORE (MOLYBDENUM DISULFIDE)
|
||
!
|
||
!
|
||
ISM1 IMO1 ISM1 205.000 84.3200
|
||
ISM1 IMO1 ISM2 205.000 84.3200
|
||
ISM1 IMO1 ISM3 0.000 78.3800
|
||
ISM1 IMO1 ISM4 3.600 134.4000
|
||
ISM1 IMO2 ISM1 205.000 84.3200
|
||
ISM1 IMO2 ISM2 205.000 84.3200
|
||
ISM1 IMO2 ISM3 3.600 78.3800
|
||
ISM1 IMO2 ISM4 3.600 134.4000
|
||
ISM2 IMO1 ISM2 205.000 84.3200
|
||
ISM2 IMO1 ISM3 3.600 134.4000
|
||
ISM2 IMO1 ISM4 3.600 78.3800
|
||
ISM2 IMO2 ISM2 205.000 84.3200
|
||
ISM2 IMO2 ISM3 3.600 134.4000
|
||
ISM2 IMO2 ISM4 0.000 78.3800
|
||
ISM3 IMO1 ISM3 205.000 84.3200
|
||
ISM3 IMO1 ISM4 205.000 84.3200
|
||
ISM3 IMO2 ISM3 205.000 84.3200
|
||
ISM3 IMO2 ISM4 205.000 84.3200
|
||
ISM4 IMO1 ISM4 205.000 84.3200
|
||
ISM4 IMO2 ISM4 205.000 84.3200
|
||
IMO1 ISM1 IMO2 205.000 84.3200
|
||
IMO1 ISM2 IMO2 205.000 84.3200
|
||
IMO1 ISM3 IMO2 205.000 84.3200
|
||
IMO1 ISM4 IMO2 205.000 84.3200
|
||
IMO1 ISM1 IMO1 205.000 84.3200
|
||
IMO1 ISM2 IMO1 205.000 84.3200
|
||
IMO1 ISM3 IMO1 205.000 84.3200
|
||
IMO1 ISM4 IMO1 205.000 84.3200
|
||
IMO2 ISM1 IMO2 205.000 84.3200
|
||
IMO2 ISM2 IMO2 205.000 84.3200
|
||
IMO2 ISM3 IMO2 205.000 84.3200
|
||
IMO2 ISM4 IMO2 205.000 84.3200
|
||
!
|
||
!Graphite/Graphene/CNT
|
||
!
|
||
ICG1 ICG1 ICG1 60.000 120.0000
|
||
ICG1 ICG1 ICGE 50.000 90.0000
|
||
ICGE ICG1 ICGE 50.000 180.0000
|
||
!
|
||
!WS2 (TUNGSTEN DISULFIDE)
|
||
!
|
||
ISW1 IW1 ISW1 115.0000 81.93300
|
||
ISW1 IW1 ISW2 115.0000 81.93300
|
||
ISW1 IW1 ISW3 0.0000 81.59200
|
||
ISW1 IW1 ISW4 1.5000 135.5170
|
||
ISW1 IW2 ISW2 115.0000 81.93300
|
||
ISW1 IW2 ISW3 1.5000 81.59200
|
||
ISW1 IW2 ISW4 1.5000 135.5170
|
||
ISW2 IW1 ISW3 1.5000 135.5170
|
||
ISW2 IW1 ISW4 1.5000 81.59200
|
||
ISW2 IW2 ISW2 115.0000 81.93300
|
||
ISW2 IW2 ISW3 1.5000 135.5170
|
||
ISW2 IW2 ISW4 0.0000 81.59200
|
||
ISW3 IW1 ISW3 115.0000 81.93300
|
||
ISW3 IW1 ISW4 115.0000 81.93300
|
||
ISW3 IW2 ISW4 115.0000 81.93300
|
||
ISW4 IW2 ISW4 115.0000 81.93300
|
||
IW1 ISW1 IW2 115.0000 81.93300
|
||
IW1 ISW2 IW2 115.0000 81.93300
|
||
IW1 ISW3 IW2 115.0000 81.93300
|
||
IW1 ISW4 IW2 115.0000 81.93300
|
||
IW1 ISW1 IW1 115.0000 81.93300
|
||
IW1 ISW2 IW1 115.0000 81.93300
|
||
IW1 ISW3 IW1 115.0000 81.93300
|
||
IW1 ISW4 IW1 115.0000 81.93300
|
||
IW2 ISW1 IW2 115.0000 81.93300
|
||
IW2 ISW2 IW2 115.0000 81.93300
|
||
IW2 ISW3 IW2 115.0000 81.93300
|
||
IW2 ISW4 IW2 115.0000 81.93300
|
||
!
|
||
!Battery oxide (LiCoO2)
|
||
!
|
||
OCO1 COO OCO1 98.0000 85.0000
|
||
OCO1 COO OCO2 98.0000 0.0000 ! This constant is intentionally zero.
|
||
OCO2 COO OCO2 98.0000 85.0000
|
||
COO OCO1 COO 98.0000 85.0000
|
||
COO OCO2 COO 98.0000 85.0000
|
||
|
||
DIHEDRALS
|
||
! V(dihedral) = Kchi(1 + cos(n(chi) - delta)
|
||
! Kchi: kcal/mole
|
||
! n: multiplicity
|
||
! delta: degrees
|
||
! atom types Kchi n delta
|
||
!
|
||
!CLAY MINERALS
|
||
!
|
||
IHOY IOY7 IAY2 IOY5 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY7 IAY2 IOY8 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY7 IAY2 IOY4 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY7 IAY2 IOY6 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY7 IAY2 IOY9 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IAY1 IOY6 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IAY1 IOY9 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IAY1 IOY7 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IAY1 IOY5 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IAY1 IOY8 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IMY1 IOY6 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IMY1 IOY9 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IMY1 IOY7 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IMY1 IOY5 0.00 2 0.00 !montmorillonite capping
|
||
IHOY IOY4 IMY1 IOY8 0.00 2 0.00 !montmorillonite capping
|
||
IOY6 IAY1 IOY7 IHOY 0.00 2 0.00 !montmorillonite
|
||
IOY6 IMY1 IOY7 IHOY 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IAY1 IOY4 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IAY1 IOY5 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IAY1 IOY8 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IAY1 IOY9 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IMY1 IOY4 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IMY1 IOY5 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IMY1 IOY8 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY7 IMY1 IOY9 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY4 IAY2 IOY9 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY4 IAY2 IOY5 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY4 IAY2 IOY6 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY4 IAY2 IOY8 0.00 2 0.00 !montmorillonite
|
||
IHOY IOY4 IAY2 IOY7 0.00 2 0.00 !montmorillonite
|
||
IOY5 IAY1 IOY9 IHOK 0.00 2 0.00 !kaolinite
|
||
IOY8 IAY1 IOY9 IHOK 0.00 2 0.00 !kaolinite
|
||
IOY6 IAY1 IOY9 IHOK 0.00 2 0.00 !kaolinite
|
||
IHOK IOY9 IAY1 IOY4 0.00 2 0.00 !kaolinite
|
||
IHOK IOY9 IAY1 IOY7 0.00 2 0.00 !kaolinite
|
||
IOY5 IAY1 IOY8 IHOK 0.00 2 0.00 !kaolinite
|
||
IHOK IOY8 IAY1 IOY4 0.00 2 0.00 !kaolinite
|
||
IHOK IOY8 IAY1 IOY7 0.00 2 0.00 !kaolinite
|
||
IHOK IOY8 IAY1 IOY9 0.00 2 0.00 !kaolinite
|
||
IHOK IOY8 IAY1 IOY6 0.00 2 0.00 !kaolinite
|
||
IHOK IOY7 IAY2 IOY4 0.00 2 0.00 !kaolinite
|
||
IHOK IOY7 IAY2 IOY5 0.00 2 0.00 !kaolinite
|
||
IHOK IOY7 IAY2 IOY9 0.00 2 0.00 !kaolinite
|
||
IHOK IOY7 IAY2 IOY6 0.00 2 0.00 !kaolinite
|
||
IHOK IOY7 IAY2 IOY8 0.00 2 0.00 !kaolinite
|
||
IAY1 IOY4 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY6 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY6 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY6 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 ISY1 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 ISY1 IOY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY7 ISY1 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 ISY2 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 ISY2 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY9 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY9 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY9 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY4 IMY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY4 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY4 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY9 IMY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOC24 ISY2 IOY5 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 ISY1 IOC24 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY2 IOY4 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 ISY2 IOC24 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 ISY2 IOY3 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 ISY2 IOY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY8 IAY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY9 IHOY 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY6 IMY1 IOY7 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY6 IMY1 IOY4 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY6 IMY1 IOY5 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY6 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY6 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 IMY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 IMY1 IOY8 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 IMY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IMY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IMY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IMY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY4 IMY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY5 IMY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY8 IMY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY4 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY4 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY1 ISY1 IOY4 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY3 ISY2 IOY5 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY1 ISY2 IOY5 IMY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY6 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY6 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY6 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY6 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY6 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY9 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY9 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY9 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY9 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY9 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 ISY1 IOY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 ISY1 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 ISY1 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 IAY2 IOY5 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 IAY2 IOY8 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY7 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 ISY2 IOY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 ISY2 IOY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 IAY2 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 IAY2 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY5 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 IAY2 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IMY1 IOY8 IAY2 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IMY1 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IMY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IMY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IMY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IMY1 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IMY1 IOY9 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IMY1 IOY5 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IAY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IAY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 ISY1 IOY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 ISY1 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IAY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 ISY2 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 ISY2 IOY2 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 ISY2 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IAY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IAY1 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IMY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IMY1 IOY4 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IMY1 IOY5 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IMY1 IOY8 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY6 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IMY1 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IMY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IMY1 IOY4 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IMY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY9 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 ISY2 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 ISY2 IOY8 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 ISY2 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 ISY2 IOY3 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 ISY2 IOY8 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 ISY2 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 ISY2 IOY8 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY7 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY7 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY7 IMY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY7 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY7 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY4 IMY1 IOY6 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY4 IMY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY4 IMY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY4 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY4 IMY1 IOY9 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY2 ISY1 IOY7 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY2 ISY1 IOY1 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY3 ISY1 IOY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY3 ISY1 IOY7 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY8 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY5 IMY1 IOY7 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY5 IMY1 IOY4 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY5 IMY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY2 ISY1 IOY1 ISY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY6 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY8 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY4 IMY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY6 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY5 IMY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY4 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY6 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY4 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY8 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY4 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY9 IHOY 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY8 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 IMY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY7 ISY1 IOY1 ISY2 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY4 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY5 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY6 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY8 IAY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY9 IMY1 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY4 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY5 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY6 IHOK 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY7 ISY1 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY7 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY8 ISY2 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY4 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY4 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY4 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY4 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY4 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY5 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY5 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY5 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY6 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY6 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY6 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY6 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IHOK IOY6 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY9 IAY1 IOY5 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY9 IAY1 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY9 IAY1 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY1 IOY9 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY9 IAY2 IOY7 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IHOY IOY9 IAY2 IOY8 0.00 2 0.00 ! kaolinite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 ISY1 IOY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 ISY1 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY4 ISY1 IOY3 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 ISY2 IOY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 ISY2 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 ISY2 IOY3 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY6 IAY2 IOY4 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY6 IAY2 IOY7 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY9 IAY2 IOY4 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY9 IAY2 IOY7 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY9 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IAY1 IOY5 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IAY1 IOY6 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IAY1 IOY8 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 IAY1 IOY9 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 ISY1 IOY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 ISY1 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY4 ISY1 IOY3 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 ISY2 IOY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 ISY2 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 ISY2 IOY3 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IAY1 IOY5 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IAY1 IOY6 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IAY1 IOY8 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY7 IAY1 IOY9 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY7 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 ISY2 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 ISY2 IOY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY1 ISY1 IOY3 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY3 ISY1 IOY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
IOY1 ISY1 IOY7 IAY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY7 X in charmm27_interface_v1_5.prm!replacing
|
||
IOY3 ISY1 IOY2 ISY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY1 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY4 IAY2 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY4 ISY1 IOY1 ISY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IOY4 ISY1 IOY2 ISY2 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY1 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY2 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY5 ISY2 IOY1 ISY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm
|
||
IOY5 ISY2 IOY2 ISY1 0.00 3 0.00 ! pyrophyllite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY1 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY6 IMY1 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY6 IAY2 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY2 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY2 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY2 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY2 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY2 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY2 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IMY1 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY1 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY4 ISY1 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY5 ISY2 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY9 IAY2 IOY6 IHOY 0.00 2 0.00 ! pyrophyllite, replace with X IAY2 IOY6 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY5 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY1 IOY8 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY5 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAY2 IOY8 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY1 ISY1 IOY2 0.00 3 0.00 ! mica, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY1 ISY1 IOY3 0.00 3 0.00 ! mica, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY1 ISY1 IOY4 0.00 3 0.00 ! mica, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY1 ISY1 IOY7 0.00 3 0.00 ! mica, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY2 ISY1 IOY1 0.00 3 0.00 ! mica, replace with X ISY1 IOY2 x in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY2 ISY1 IOY3 0.00 3 0.00 ! mica, replace with X ISY1 IOY2 x in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY2 ISY1 IOY7 0.00 3 0.00 ! mica, replace with X ISY1 IOY2 x in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY2 ISY1 IOY4 0.00 3 0.00 ! mica, replace with X ISY1 IOY2 x in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY3 ISY1 IOY1 0.00 3 0.00 ! mica, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY3 ISY1 IOY2 0.00 3 0.00 ! mica, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY3 ISY1 IOY4 0.00 3 0.00 ! mica, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY3 ISY1 IOY7 0.00 3 0.00 ! mica, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY1 IOY4 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY1 IOY6 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY1 IOY7 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY1 IOY8 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY1 IOY9 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY2 IOY4 0.00 2 0.00 ! mica, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY2 IOY6 0.00 2 0.00 ! mica, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY2 IOY7 0.00 2 0.00 ! mica, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY2 IOY8 0.00 2 0.00 ! mica, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY5 IAY2 IOY9 0.00 2 0.00 ! mica, replace with X IAY2 IOY5 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY1 IOY4 0.00 2 0.00 ! mica, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY1 IOY5 0.00 2 0.00 ! mica, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY1 IOY6 0.00 2 0.00 ! mica, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY1 IOY7 0.00 2 0.00 ! mica, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY1 IOY9 0.00 2 0.00 ! mica, replace with X IAY1 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY2 IOY5 0.00 2 0.00 ! mica, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY2 IOY7 0.00 2 0.00 ! mica, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY2 IOY6 0.00 2 0.00 ! mica, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY2 IOY4 0.00 2 0.00 ! mica, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IAYT2 IOY8 IAY2 IOY9 0.00 2 0.00 ! mica, replace with X IAY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 IAYT2 IOY5 0.00 2 0.00 ! mica, replace with X IAYT2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY1 IAYT2 IOY8 0.00 2 0.00 ! mica, replace with X IAYT2 IOY1 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 IAYT2 IOY3 0.00 2 0.00 ! mica, replace with X IAYT2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 IAYT2 IOY5 0.00 2 0.00 ! mica, replace with X IAYT2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY2 IAYT2 IOY8 0.00 2 0.00 ! mica, replace with X IAYT2 IOY2 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 IAYT2 IOY1 0.00 2 0.00 ! mica, replace with X IAYT2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 IAYT2 IOY2 0.00 2 0.00 ! mica, replace with X IAYT2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 IAYT2 IOY5 0.00 2 0.00 ! mica, replace with X IAYT2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 IAYT2 IOY8 0.00 2 0.00 ! mica, replace with X IAYT2 IOY3 X in charmm27_interface_v1_5.prm
|
||
IOY2 ISY2 IOY8 IAY1 0.00 3 0.00 ! mica, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm
|
||
IOY5 IAY1 IOY4 ISY1 0.00 2 0.00 ! mica, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY7 IAY1 IOY5 ISY2 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY1 IOY4 ISY1 0.00 2 0.00 ! mica, replace with X IAY1 IOY4 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY1 IOY5 ISY2 0.00 2 0.00 ! mica, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
IOY8 IAY1 IOY6 IHOY 0.00 2 0.00 ! mica, replace with X IAY1 IOY6 X in charmm27_interface_v1_5.prm
|
||
ISY1 IOY3 ISY2 IOY5 0.00 3 0.00 ! montmorillonite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY3 ISY1 IOY4 0.00 3 0.00 ! montmorillonite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm
|
||
ISY2 IOY5 IAY1 IOY4 0.00 2 0.00 ! montmorillonite, replace with X IAY1 IOY5 X in charmm27_interface_v1_5.prm
|
||
!
|
||
!clay_mineral_impatch_dihedral
|
||
!
|
||
IOY3 ISY1 IOY1 IOY2 0.00 3 0.00 ! SIOX1; kaolinate
|
||
IOY3 ISY1 IOY2 IOY1 0.00 3 0.00 ! SIOX1; kaolinate
|
||
IOY2 ISY2 IOY1 IOY3 0.00 3 0.00 ! SIOX2; kaolinate
|
||
IOY2 ISY2 IOY3 IOY1 0.00 3 0.00 ! SIOX2; kaolinate
|
||
!
|
||
!clay_mineral_tpatch_dihedral
|
||
!
|
||
IOY1 ISY1 IOY2 IHOY 0.00 3 0.00 ! PYOHX1_tpatch; pyrophyllite
|
||
IOY1 ISY2 IOY2 IHOY 0.00 3 0.00 ! PYOHY2_tpatch; pyrophyllite
|
||
IOY1 ISY1 IOY3 IHOY 0.00 3 0.00 ! PYOHX4_tpatch; pyrophyllite
|
||
IOY1 ISY2 IOY3 IHOY 0.00 3 0.00 ! PYOHX2_tpatch; pyrophyllite
|
||
IOY2 ISY1 IOY1 IHOY 0.00 3 0.00 ! PYOHY3_tpatch; pyrophyllite
|
||
IOY2 ISY1 IOY3 IHOY 0.00 3 0.00 ! PYOHX4_tpatch; pyrophyllite
|
||
IOY2 ISY2 IOY3 IHOY 0.00 3 0.00 ! PYOHX2_tpatch; pyrophyllite
|
||
IOY3 ISY2 IOY1 IHOY 0.00 3 0.00 ! PYOHY1_tpatch; pyrophyllite
|
||
IOY3 ISY2 IOY2 IHOY 0.00 3 0.00 ! PYOHX5_tpatch; pyrophyllite
|
||
IOY4 ISY1 IOY2 IHOY 0.00 3 0.00 ! PYOHY4_tpatch; pyrophyllite
|
||
IOY4 ISY1 IOY3 IHOY 0.00 3 0.00 ! PYOHX4_tpatch; pyrophyllite
|
||
IOY5 ISY2 IOY2 IHOY 0.00 3 0.00 ! PYOHY2_tpatch; pyrophyllite
|
||
IOY5 ISY2 IOY3 IHOY 0.00 3 0.00 ! PYOHX3_tpatch; pyrophyllite
|
||
IOY7 ISY1 IOY1 IHOY 0.00 3 0.00 ! PYOHY3_tpatch; pyrophyllite
|
||
IOY7 ISY1 IOY3 IHOY 0.00 3 0.00 ! PYOHX6_tpatch; pyrophyllite
|
||
IOY8 ISY2 IOY1 IHOY 0.00 3 0.00 ! PYOHY1_tpatch; pyrophyllite
|
||
IOY8 ISY2 IOY3 IHOY 0.00 3 0.00 ! PYOHX2_tpatch; pyrophyllite
|
||
IOY8 ISY2 IOY2 IHOY 0.00 3 0.00 ! PYOHX5_tpatch; pyrophyllite
|
||
!
|
||
IOY3 ISY1 IOY1 IHOY 0.00 3 0.00 ! MTOHY1_tpatch; montmorillonite
|
||
IOY4 ISY1 IOY1 IHOY 0.00 3 0.00 ! MTOHY1_tpatch; montmorillonite
|
||
IOY2 ISY2 IOY1 IHOY 0.00 3 0.00 ! MTOHY2_tpatch; montmorillonite
|
||
IOY5 ISY2 IOY1 IHOY 0.00 3 0.00 ! MTOHY3_tpatch; montmorillonite
|
||
!
|
||
IOY1 IAYT2 IOY2 IHOY 0.00 2 0.00 ! MIOHX6_tpatch; mica; in charmm27_interface_v1_5.prm
|
||
IOY3 IAYT2 IOY2 IHOY 0.00 2 0.00 ! MIOHX6_tpatch; mica; in charmm27_interface_v1_5.prm
|
||
IOY8 IAYT2 IOY2 IHOY 0.00 2 0.00 ! MIOHX6_tpatch; mica; in charmm27_interface_v1_5.prm
|
||
IOY5 IAYT2 IOY2 IHOY 0.00 2 0.00 ! MIOHX3_tpatch; mica; in charmm27_interface_v1_5.prm
|
||
!
|
||
IAY2 IOY8 ISY2 IOY5 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY8 X in charmm27_interface_v1_5.prm!replacing O8 with O19-H9 in kaol
|
||
IOY1 ISY1 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm!tpatch for KAOHY2
|
||
IOY1 ISY1 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm!replacing SI1 with SI1-O19-H12 in kaol
|
||
IOY1 ISY2 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm!replacing O3-SI2-O20-H13 in kaol
|
||
IOY1 ISY2 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm!replacing O10 with O10-H10 in kaol
|
||
IOY2 ISY1 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm!replacing SI1 with SI1-O19-H12 in kaol
|
||
IOY2 ISY1 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm!replacing SI3 with SI3-O21-H14 in kaol
|
||
IOY2 ISY2 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm!replacing O8 with O8-H9 in kaol
|
||
IOY2 ISY2 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm!replacing O10 with O10-H10 in kaol
|
||
IOY3 ISY1 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm!replacing SI3 with SI3-O21-H14 in kaol
|
||
IOY3 ISY1 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm!replacing O9 with O9-H11 in kaol
|
||
IOY3 ISY2 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm!replacing O8 with O19-H9 in kaol
|
||
IOY3 ISY2 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm!replacing O3-SI2-O20-H13 in kaol
|
||
IOY7 ISY1 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY1 X in charmm27_interface_v1_5.prm!replacing SI3 with SI3-O21-H14 in kaol
|
||
IOY7 ISY1 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm!replacing O9 with O9-H11 in kaol
|
||
IOY7 ISY1 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY1 IOY3 X in charmm27_interface_v1_5.prm!replacing SI1 with SI1-O19-H12 in kaol
|
||
IOY8 ISY2 IOY1 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY1 X in charmm27_interface_v1_5.prm!replacing O8 with O19-H9 in kaol
|
||
IOY8 ISY2 IOY2 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY2 X in charmm27_interface_v1_5.prm!replacing O3-SI2-O20-H13 in kaol
|
||
IOY8 ISY2 IOY3 IHOK 0.00 3 0.00 ! kaolinite, replace with X ISY2 IOY3 X in charmm27_interface_v1_5.prm!replacing O10 with O10-H10 in kaoli
|
||
IOY3 ISY1 IOY2 IHOY 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm!replacing O3-SI2-O2-H7
|
||
IOY7 ISY1 IOY2 IHOY 0.00 3 0.00 ! pyrophyllite, replace with X ISY1 IOY2 X in charmm27_interface_v1_5.prm!replacing O3-SI2-O2-H7
|
||
!
|
||
!CEMENT MINERALS
|
||
!
|
||
ISC3 IOC12 ISC2 IOC14 0.00 3 0.00 ! TBOHY2;tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC2 IOC12 ISC2 IOC14 0.00 3 0.00 ! TBOHY2;tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC13 ISC2 IOC14 IHOY 0.00 3 0.00 ! TBOHY2;tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC12 ISC2 IOC14 IHOY 0.00 3 0.00 ! TBOHY2;tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC14 ISC3 IOC14 IHOY 0.00 3 0.00 ! TBOHY5
|
||
IOPEO ICPEO ICPEO IOPEO -2.55 1 0.00 ! PEO, replace with OE1 CE1 CE1 OE1 in cvff_interface_v1_5.frc
|
||
ICPEO IOPEO ICPEO ICPEO 0.39 3 0.00 ! PEO, replace with X OE1 CE1 X in cvff_interface_v1_5.frc
|
||
ICPEO IOPEO ICPEO IHPEO 0.39 3 0.00 ! PEO, replace with X OE1 CE1 X in cvff_interface_v1_5.frc
|
||
IOPEO ICPEO ICPEO IHPEO 1.00 3 0.00 ! PEO, replace with X CE1 CE1 X in cvff_interface_v1_5.frc
|
||
IHPEO ICPEO ICPEO IHPEO 1.00 3 0.00 ! PEO, replace with X CE1 CE1 X in cvff_interface_v1_5.frc
|
||
IAC1 IOC3 IAC1 IOC4 0.00 2 0.00 ! C3A, replace with X IAC1 IOC5 X in charmm27_interface_v1_5.prm
|
||
IAC1 IOC3 IAC1 IOC3 0.00 2 0.00 ! C3A, replace with X IAC1 IOC5 X in charmm27_interface_v1_5.prm
|
||
IOC4 IAC1 IOC4 IHOC 0.00 2 0.00 ! C3A, replace with X IAC1 IOC5 X in charmm27_interface_v1_5.prm
|
||
IHOC IOC4 IAC1 IOC3 0.00 2 0.00 ! C3A, replace with X IAC1 IOC5 X in charmm27_interface_v1_5.prm
|
||
IOC4 IAC2 IOC9 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC5 IAC2 IOC6 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC5 IAC2 IOC7 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC5 IAC2 IOC9 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC5 IAC2 IOC10 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC6 IAC2 IOC5 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC6 IAC2 IOC7 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC6 IAC2 IOC8 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC6 IAC2 IOC10 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC7 IAC2 IOC5 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC7 IAC2 IOC6 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC7 IAC2 IOC8 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC7 IAC2 IOC9 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC8 IAC2 IOC9 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC8 IAC2 IOC10 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC8 IAC2 IOC6 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC8 IAC2 IOC7 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC9 IAC2 IOC5 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC9 IAC2 IOC7 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC9 IAC2 IOC8 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC9 IAC2 IOC10 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC10 IAC2 IOC5 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC10 IAC2 IOC8 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC10 IAC2 IOC9 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC10 IAC2 IOC6 IHOC 0.00 3 0.00 ! ettringite, replace with X IAC2 IOC5 X in pcff_interface_v1_5.frc
|
||
IOC12 ISC2 IOC12 IHOY 0.00 3 0.00 ! tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC12 ISC3 IOC12 IHOY 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC13 ISC2 IOC12 IHOY 0.00 3 0.00 ! tombermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC14 ISC3 IOC12 IHOY 0.00 3 0.00 ! tombermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC3 IOC12 ISC2 IOC12 0.00 3 0.00 ! tobermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC3 IOC12 ISC2 IOC13 0.00 3 0.00 ! tobermolite, replace with X ISC2 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC3 IOC12 ISC3 IOC12 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC3 IOC12 ISC3 IOC14 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC2 IOC12 ISC3 IOC12 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC2 IOC12 ISC3 IOC14 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC2 IOC12 ISC2 IOC13 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC2 IOC12 ISC2 IOC12 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC12 ISC3 IOC14 IHOY 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
IOC14 ISC2 IOC12 IHOY 0.00 3 0.00 ! tobermolite, replace with X ISC3 IOC12 X in pcff_interface_V1_5.frc.
|
||
ISC4 IOC23 ISC4 IOC23 0.00 2 0.00 ! cristobalite, replace with X ISC4 IOC23 X in charmm27_interface_v1_5.prm
|
||
IOC23 ISC4 IOC23 IHOY 0.00 2 0.00 ! cristobalite, replace with X ISC4 IOC23 X in charmm27_interface_v1_5.prm
|
||
IOC11 IOC11 IS_AN IOC11 0.00 1 0.00 ! test for error
|
||
!Silica
|
||
IHOY IOC24 ISC4 IOC24 0.00 3 0
|
||
IOC24 ISC4 IOC23 ISC4 0.00 3 0
|
||
IOC24 ISC4 IOC24 ISC4 0.00 3 0
|
||
IOC23 ISC4 IOC24 IHOY 0.00 3 0
|
||
IAY1 IOY7 ISY1 IOC24 0.00 3 0
|
||
IAY1 IOY8 ISY2 IOC24 0.00 3 0
|
||
ISY1 IOY2 ISY2 IOC24 0.00 3 0
|
||
ISY1 IOY1 ISY2 IOC24 0.00 3 0
|
||
IOC24 ISY1 IOY2 ISY2 0.00 3 0
|
||
IOC24 ISY1 IOY1 ISY2 0.00 3 0
|
||
IHOY IOC24 ISY1 IOY7 0.00 3 0
|
||
IHOY IOC24 ISY1 IOY2 0.00 3 0
|
||
IHOY IOC24 ISY1 IOY1 0.00 3 0
|
||
IHOY IOC24 ISY2 IOY2 0.00 3 0
|
||
IAY2 IOY8 ISY2 IOC24 0.00 3 0
|
||
IOC24 ISY2 IOY3 ISY1 0.00 3 0
|
||
IHOY IOC24 ISY2 IOY8 0.00 3 0
|
||
IHOY IOC24 ISY2 IOY1 0.00 3 0
|
||
IHOY IOC24 ISY2 IOY3 0.00 3 0
|
||
IAY2 IOY7 ISY1 IOC24 0.00 3 0
|
||
ISY2 IOY3 ISY1 IOC24 0.00 3 0
|
||
IHOY IOC24 ISY1 IOY3 0.00 3 0
|
||
IOC24 ISY2 IOC24 IHOY 0.00 3 0
|
||
IOC24 ISY1 IOC24 IHOY 0.00 3 0
|
||
IOY9 IAY1 IOY9 IHOY 0.00 3 0
|
||
IOY9 IAY1 IOY9 IAY2 0.00 3 0
|
||
IAY1 IOY9 IAY2 IOY9 0.00 3 0
|
||
IOY9 IAY2 IOY9 IHOY 0.00 3 0
|
||
IOC24 ISY1 IOY1 IAYT2 0.00 3 0
|
||
IAY1 IOY4 ISY1 IOC24 0.00 3 0
|
||
IOY6 IAY1 IOY7 IHOK 0.00 3 0
|
||
IHOK IOY7 IAY1 IOY8 0.00 3 0
|
||
IHOK IOY7 IAY1 IOY9 0.00 3 0
|
||
IHOK IOY7 IAY1 IOY5 0.00 3 0
|
||
IHOK IOY7 IAY1 IOY4 0.00 3 0
|
||
IOC24 ISY1 IOY4 IMY1 0.00 3 0
|
||
IOY2 ISY1 IOY4 IMY1 0.00 3 0
|
||
IOY3 ISY1 IOY4 IMY1 0.00 3 0
|
||
IAY1 IOY5 ISY2 IOC24 0.00 3 0
|
||
IAY2 IOY5 ISY2 IOC24 0.00 3 0
|
||
IAY2 IOY4 ISY1 IOC24 0.00 3 0
|
||
IHOK IOY9 IAY2 IOY8 0.00 3 0
|
||
IHOK IOY9 IAY2 IOY5 0.00 3 0
|
||
IHOK IOY9 IAY2 IOY7 0.00 3 0
|
||
IHOK IOY9 IAY2 IOY6 0.00 3 0
|
||
IHOK IOY9 IAY2 IOY4 0.00 3 0
|
||
IOY4 ISY1 IOC24 IHOY 0.00 3 0
|
||
IOY5 ISY2 IOC24 IHOY 0.00 3 0
|
||
IOC24 ISY1 IOY3 IAYT2 0.00 3 0
|
||
IAYT2 IOY2 ISY1 IOC24 0.00 3 0
|
||
IOY5 IAYT2 IOY2 IHOK 0.00 3 0
|
||
IHOK IOY2 IAYT2 IOY3 0.00 3 0
|
||
IHOK IOY2 IAYT2 IOY1 0.00 3 0
|
||
IHOK IOY2 IAYT2 IOY8 0.00 3 0
|
||
IOAP1 IPAP IOAP1 IHOP 0.00 3 0
|
||
!gold - ligand dihedral
|
||
IAU SG311 IAU SG311 0.0000 2 0.00 !
|
||
IAU SG311 AUL SG311 0.0000 2 0.00 !
|
||
IAU SG311 AUS SG311 0.0000 2 0.00 !
|
||
IAU SG311 AUD SG311 0.0000 2 0.00 !
|
||
AUL SG311 IAU SG311 0.0000 2 0.00 !
|
||
AUL SG311 AUL SG311 0.0000 2 0.00 !
|
||
AUL SG311 AUS SG311 0.0000 2 0.00 !
|
||
AUL SG311 AUD SG311 0.0000 2 0.00 !
|
||
AUD SG311 IAU SG311 0.0000 2 0.00 !
|
||
AUD SG311 AUL SG311 0.0000 2 0.00 !
|
||
AUD SG311 AUS SG311 0.0000 2 0.00 !
|
||
AUD SG311 AUD SG311 0.0000 2 0.00 !
|
||
AUS SG311 IAU SG311 0.0000 2 0.00 !
|
||
AUS SG311 AUL SG311 0.0000 2 0.00 !
|
||
AUS SG311 AUS SG311 0.0000 2 0.00 !
|
||
AUS SG311 AUD SG311 0.0000 2 0.00 !
|
||
IAU SG311 CG331 HGA3 0.0000 2 0.00 !
|
||
AUL SG311 CG331 HGA3 0.0000 2 0.00 !
|
||
AUS SG311 CG331 HGA3 0.0000 2 0.00 !
|
||
AUD SG311 CG331 HGA3 0.0000 2 0.00 !
|
||
IAU SG311 CG321 CG331 0.0000 2 0.00 !
|
||
AUL SG311 CG321 CG331 0.0000 2 0.00 !
|
||
AUS SG311 CG321 CG331 0.0000 2 0.00 !
|
||
AUD SG311 CG321 CG331 0.0000 2 0.00 !
|
||
IAU SG311 CG321 OG301 0.0000 2 0.00 !
|
||
AUL SG311 CG321 OG301 0.0000 2 0.00 !
|
||
AUS SG311 CG321 OG301 0.0000 2 0.00 !
|
||
AUD SG311 CG321 OG301 0.0000 2 0.00 !
|
||
IAU SG311 CG321 CG321 0.0000 2 0.00 !
|
||
AUL SG311 CG321 CG321 0.0000 2 0.00 !
|
||
AUS SG311 CG321 CG321 0.0000 2 0.00 !
|
||
AUD SG311 CG321 CG321 0.0000 2 0.00 !
|
||
IAU SG311 CG321 HGA2 0.0000 2 0.00 !
|
||
AUL SG311 CG321 HGA2 0.0000 2 0.00 !
|
||
AUS SG311 CG321 HGA2 0.0000 2 0.00 !
|
||
AUD SG311 CG321 HGA2 0.0000 2 0.00 !
|
||
IAU SG311 CG321 NG2S1 0.0000 2 0.00 !
|
||
AUL SG311 CG321 NG2S1 0.0000 2 0.00 !
|
||
AUS SG311 CG321 NG2S1 0.0000 2 0.00 !
|
||
AUD SG311 CG321 NG2S1 0.0000 2 0.00 !
|
||
IAU SG311 CG321 NG311 0.0000 2 0.00 !
|
||
AUL SG311 CG321 NG311 0.0000 2 0.00 !
|
||
AUS SG311 CG321 NG311 0.0000 2 0.00 !
|
||
AUD SG311 CG321 NG311 0.0000 2 0.00 !
|
||
CG321 SG311 IAU SG311 0.0000 2 0.00 !
|
||
CG321 SG311 AUL SG311 0.0000 2 0.00 !
|
||
CG321 SG311 AUS SG311 0.0000 2 0.00 !
|
||
CG321 SG311 AUD SG311 0.0000 2 0.00 !
|
||
CG331 SG311 IAU SG311 0.0000 2 0.00 !
|
||
CG331 SG311 AUL SG311 0.0000 2 0.00 !
|
||
CG331 SG311 AUS SG311 0.0000 2 0.00 !
|
||
CG331 SG311 AUD SG311 0.0000 2 0.00 !
|
||
!MOLYBDENITE ORE (MOLYBDENUM DISULFIDE)
|
||
! Impatch
|
||
ISM1 IMO1 ISM1 IMO2 0 2 -95.167 !
|
||
ISM1 IMO1 ISM2 IMO2 0 2 95.167 !
|
||
ISM1 IMO1 ISM3 IMO2 0 2 42.417 !
|
||
ISM1 IMO1 ISM4 IMO2 0 2 -27.540 !
|
||
ISM1 IMO2 ISM1 IMO1 0 2 -95.167 !
|
||
ISM1 IMO2 ISM2 IMO1 0 2 180.00 !
|
||
ISM1 IMO2 ISM3 IMO1 0 2 -42.417 !
|
||
ISM1 IMO2 ISM4 IMO1 0 2 -112.37 !
|
||
ISM2 IMO1 ISM1 IMO2 0 2 180.00 !
|
||
ISM2 IMO1 ISM2 IMO2 0 2 -95.167 !
|
||
ISM2 IMO1 ISM3 IMO2 0 2 112.37 !
|
||
ISM2 IMO1 ISM4 IMO2 0 2 42.417 !
|
||
ISM2 IMO2 ISM1 IMO1 0 2 -95.167 !
|
||
ISM2 IMO2 ISM2 IMO1 0 2 -95.167 !
|
||
ISM2 IMO2 ISM3 IMO1 0 2 27.540 !
|
||
ISM2 IMO2 ISM4 IMO1 0 2 -42.417 !
|
||
ISM3 IMO1 ISM1 IMO2 0 2 -42.417 !
|
||
ISM3 IMO1 ISM2 IMO2 0 2 27.540 !
|
||
ISM3 IMO1 ISM3 IMO2 0 2 -95.167 !
|
||
ISM3 IMO1 ISM4 IMO2 0 2 -95.167 !
|
||
ISM3 IMO2 ISM1 IMO1 0 2 42.417 !
|
||
ISM3 IMO2 ISM2 IMO1 0 2 112.37 !
|
||
ISM3 IMO2 ISM3 IMO1 0 2 -95.167 !
|
||
ISM3 IMO2 ISM4 IMO1 0 2 -180.00 !
|
||
ISM4 IMO1 ISM1 IMO2 0 2 -112.37 !
|
||
ISM4 IMO1 ISM2 IMO2 0 2 -42.417 !
|
||
ISM4 IMO1 ISM3 IMO2 0 2 -180.00 !
|
||
ISM4 IMO1 ISM4 IMO2 0 2 -95.167 !
|
||
ISM4 IMO2 ISM1 IMO1 0 2 -27.540 !
|
||
ISM4 IMO2 ISM2 IMO1 0 2 42.417 !
|
||
ISM4 IMO2 ISM3 IMO1 0 2 95.167 !
|
||
ISM4 IMO2 ISM4 IMO1 0 2 95.167 !
|
||
ISM1 IMO1 ISM1 IMO1 0 2 -180.00 !
|
||
ISM1 IMO1 ISM2 IMO1 0 2 -95.167 !
|
||
ISM1 IMO1 ISM3 IMO1 0 2 112.373 !
|
||
ISM1 IMO1 ISM4 IMO1 0 2 -27.540 !
|
||
ISM2 IMO1 ISM1 IMO1 0 2 -95.167 !
|
||
ISM2 IMO1 ISM2 IMO1 0 2 -180.00 !
|
||
ISM2 IMO1 ISM3 IMO1 0 2 27.540 !
|
||
ISM2 IMO1 ISM4 IMO1 0 2 42.417 !
|
||
ISM3 IMO1 ISM1 IMO1 0 2 -112.37 !
|
||
ISM3 IMO1 ISM2 IMO1 0 2 -27.540 !
|
||
ISM3 IMO1 ISM3 IMO1 0 2 180.00 !
|
||
ISM3 IMO1 ISM4 IMO1 0 2 95.167 !
|
||
ISM4 IMO1 ISM1 IMO1 0 2 -27.540 !
|
||
ISM4 IMO1 ISM2 IMO1 0 2 -42.417 !
|
||
ISM4 IMO1 ISM3 IMO1 0 2 95.167 !
|
||
ISM4 IMO1 ISM4 IMO1 0 2 180.00 !
|
||
ISM1 IMO2 ISM1 IMO2 0 2 -180.00 !
|
||
ISM1 IMO2 ISM2 IMO2 0 2 -95.167 !
|
||
ISM1 IMO2 ISM3 IMO2 0 2 -112.37 !
|
||
ISM1 IMO2 ISM4 IMO2 0 2 27.540 !
|
||
ISM2 IMO2 ISM1 IMO2 0 2 95.167 !
|
||
ISM2 IMO2 ISM2 IMO2 0 2 -180.00 !
|
||
ISM2 IMO2 ISM3 IMO2 0 2 27.540 !
|
||
ISM2 IMO2 ISM4 IMO2 0 2 -42.417 !
|
||
ISM3 IMO2 ISM1 IMO2 0 2 42.417 !
|
||
ISM3 IMO2 ISM2 IMO2 0 2 27.540 !
|
||
ISM3 IMO2 ISM3 IMO2 0 2 180.00 !
|
||
ISM3 IMO2 ISM4 IMO2 0 2 -95.167 !
|
||
ISM4 IMO2 ISM1 IMO2 0 2 27.540 !
|
||
ISM4 IMO2 ISM2 IMO2 0 2 42.417 !
|
||
ISM4 IMO2 ISM3 IMO2 0 2 95.167 !
|
||
ISM4 IMO2 ISM4 IMO2 0 2 180.00 !
|
||
!ICG1 ICG1 ICG1 ICG1 0.3700 2 180.00
|
||
ICG1 ICG1 ICG1 HGR61 4.2000 2 180.00
|
||
!ICGE ICG1 ICG1 ICGE 0 2 180.00
|
||
!ICGE ICG1 ICG1 ICG1 0 2 180.00
|
||
ICGE ICG1 ICG1 HGR61 0 2 180.00
|
||
HGR61 ICG1 ICG1 HGR61 2.4000 2 180.00
|
||
HGR61 ICG1 ICG1 ICGE 0 2 180.0
|
||
!
|
||
!Graphite/Graphene/CNT
|
||
!
|
||
ICG1 ICG1 ICG1 ICG1 24.0 2 180.00 !
|
||
ICGE ICG1 ICG1 ICGE 0 2 180.00 !
|
||
ICGE ICG1 ICG1 ICG1 0 2 180.00 !
|
||
!
|
||
!WS2
|
||
!
|
||
IW1 ISW3 IW2 ISW1 0.0000 2 0.0000
|
||
IW1 ISW3 IW2 ISW4 0.0000 2 0.0000
|
||
IW1 ISW3 IW2 ISW2 0.0000 2 0.0000
|
||
IW1 ISW1 IW2 ISW3 0.0000 2 0.0000
|
||
IW1 ISW1 IW2 ISW4 0.0000 2 0.0000
|
||
IW1 ISW1 IW2 ISW2 0.0000 2 0.0000
|
||
ISW3 IW1 ISW1 IW2 0.0000 2 0.0000
|
||
ISW1 IW1 ISW3 IW2 0.0000 2 0.0000
|
||
IW1 ISW3 IW1 ISW1 0.0000 2 0.0000
|
||
IW1 ISW3 IW1 ISW3 0.0000 2 0.0000
|
||
IW1 ISW3 IW1 ISW4 0.0000 2 0.0000
|
||
IW1 ISW3 IW1 ISW2 0.0000 2 0.0000
|
||
IW1 ISW1 IW1 ISW3 0.0000 2 0.0000
|
||
IW1 ISW1 IW1 ISW1 0.0000 2 0.0000
|
||
IW1 ISW1 IW1 ISW4 0.0000 2 0.0000
|
||
IW1 ISW1 IW1 ISW2 0.0000 2 0.0000
|
||
IW1 ISW4 IW2 ISW3 0.0000 2 0.0000
|
||
IW1 ISW4 IW2 ISW1 0.0000 2 0.0000
|
||
IW1 ISW4 IW2 ISW2 0.0000 2 0.0000
|
||
IW1 ISW4 IW2 ISW4 0.0000 2 0.0000
|
||
IW1 ISW2 IW2 ISW3 0.0000 2 0.0000
|
||
IW1 ISW2 IW2 ISW1 0.0000 2 0.0000
|
||
IW1 ISW2 IW2 ISW4 0.0000 2 0.0000
|
||
IW1 ISW2 IW2 ISW2 0.0000 2 0.0000
|
||
ISW3 IW1 ISW3 IW2 0.0000 2 0.0000
|
||
ISW3 IW1 ISW4 IW2 0.0000 2 0.0000
|
||
ISW3 IW1 ISW2 IW2 0.0000 2 0.0000
|
||
ISW3 IW2 ISW4 IW2 0.0000 2 0.0000
|
||
ISW3 IW2 ISW2 IW2 0.0000 2 0.0000
|
||
ISW1 IW1 ISW1 IW2 0.0000 2 0.0000
|
||
ISW1 IW1 ISW4 IW2 0.0000 2 0.0000
|
||
ISW1 IW1 ISW2 IW2 0.0000 2 0.0000
|
||
ISW1 IW2 ISW4 IW2 0.0000 2 0.0000
|
||
ISW1 IW2 ISW2 IW2 0.0000 2 0.0000
|
||
IW2 ISW3 IW1 ISW4 0.0000 2 0.0000
|
||
IW2 ISW3 IW1 ISW2 0.0000 2 0.0000
|
||
IW2 ISW1 IW1 ISW4 0.0000 2 0.0000
|
||
IW2 ISW1 IW1 ISW2 0.0000 2 0.0000
|
||
IW2 ISW4 IW2 ISW2 0.0000 2 0.0000
|
||
IW2 ISW4 IW2 ISW4 0.0000 2 0.0000
|
||
IW2 ISW4 IW1 ISW2 0.0000 2 0.0000
|
||
IW2 ISW2 IW2 ISW4 0.0000 2 0.0000
|
||
IW2 ISW2 IW2 ISW2 0.0000 2 0.0000
|
||
IW2 ISW2 IW1 ISW4 0.0000 2 0.0000
|
||
ISW2 IW2 ISW1 IW2 0.0000 2 0.0000
|
||
ISW2 IW2 ISW3 IW2 0.0000 2 0.0000
|
||
ISW1 IW2 ISW3 IW2 0.0000 2 0.0000
|
||
ISW4 IW2 ISW1 IW2 0.0000 2 0.0000
|
||
ISW4 IW2 ISW3 IW2 0.0000 2 0.0000
|
||
IW2 ISW1 IW2 ISW3 0.0000 2 0.0000
|
||
!
|
||
!Battery oxide
|
||
!
|
||
COO OCO2 COO OCO2 0 2 180.00
|
||
COO OCO1 COO OCO1 0 2 180.00
|
||
|
||
IMPROPER
|
||
!
|
||
!atom types Kpsi psi0
|
||
!
|
||
NONBONDED NBXMOD 5 ATOM CDIEL FSHIFT VATOM VDISTANCE VFSWITCH -
|
||
CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 1.0 WMIN 1.5
|
||
!
|
||
!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
|
||
!
|
||
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
|
||
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
|
||
!
|
||
!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
|
||
!
|
||
|
||
!ICG1 0.0 -0.063 1.8950 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
!ICGE 0.0 -0.0001 0.0001 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IAG 0.0 -4.560 1.4775 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IAL 0.0 -4.020 1.4625 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IAU 0.0 -5.290 1.4755 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
AUL 0.0 -5.290 1.4755 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
AUD 0.0 -5.290 1.4755 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
AUS 0.0 -5.290 1.4755 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
ICU 0.0 -4.720 1.3080 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
INI 0.0 -5.650 1.2760 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IPB 0.0 -2.930 1.7825 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IPD 0.0 -6.150 1.4095 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IPT 0.0 -7.800 1.4225 ! HH et al. (2008) in charmm27_interface_V1_5.prm
|
||
IAC 0.0 -6.510 1.9215 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
ICA 0.0 -3.360 2.0125 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
ICE 0.0 -6.380 1.8670 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
IES 0.0 -2.880 2.0665 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
IIR 0.0 -9.200 1.3925 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
IFE 0.0 -6.000 1.2950 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
IRH 0.0 -7.840 1.3785 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
ISR 0.0 -3.400 2.1895 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
ITH 0.0 -8.470 1.8415 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
IYB 0.0 -2.710 1.9710 ! HH et al. (****) in charmm**_interface_V*_*.prm
|
||
|
||
!Clay minerals (NA+ and IHOY from silica needed)
|
||
!K+ 0.0 -0.200 1.9000 ! in charmm27_interface_V1_5.prm
|
||
IK_CM 0.0 -0.200 1.9000 ! replace K+ with IK_CM in MICA and MONT.
|
||
!K_CM 0.0 -0.087 1.7650 ! POT
|
||
ISY1 0.0 -0.050 2.0000 ! in charmm27_interface_V1_5.prm
|
||
ISY2 0.0 -0.050 2.0000 ! in charmm27_interface_V1_5.prm
|
||
IAY1 0.0 -0.050 2.1000 ! in charmm27_interface_V1_5.prm
|
||
IAY2 0.0 -0.050 2.1000 ! in charmm27_interface_V1_5.prm
|
||
IMY1 0.0 -0.050 2.1000 ! in charmm27_interface_V1_5.prm
|
||
IAYT1 0.0 -0.050 2.1000 ! in charmm27_interface_V1_5.prm
|
||
IAYT2 0.0 -0.050 2.1000 ! in charmm27_interface_V1_5.prm
|
||
IOY1 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY2 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY3 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY4 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY5 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY6 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY7 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY8 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOY9 0.0 -0.025 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IHOK 0.0 -0.015 0.5425 ! in charmm27_interface_V1_5.prm(See also HOC)
|
||
IHOC 0.0 -0.015 0.5425 ! in charmm27_interface_V1_5.prm
|
||
|
||
!Cement minerals (HOY from silica needed)
|
||
!CA++ 0.0 -0.280 1.6750 ! in charmm27_interface_V1_5.prm. Tricalcium silicate starts here.
|
||
ST 0.0 -0.450 2.0000 ! sulfur in staple motif.
|
||
ICA_S 0.0 -0.280 1.6750 ! in charmm27_interface_V1_5.prm. Tricalcium silicate starts here. replace ICA_S with CA++ in C3S.
|
||
ISC1 0.0 -0.470 2.250 ! in charmm27_interface_V1_5.prm.
|
||
ISC2 0.0 -0.470 2.250 ! replace ISC1 with ISC2. later ISC2 has to be confirmed.
|
||
ISC3 0.0 -0.470 2.250 ! replace ISC1 with ISC3. later ISC3 has to be confirmed.
|
||
IS_AN 0.0 -0.450 2.0130 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). in ANHY, ETTR,and HEMI. replace S' with S_AN.
|
||
!CA+A 0.0 -0.150 1.6500 ! in charmm27_interface_V1_5.prm. using nonbond(9-6) not (12-6). Tricalcium aluminate starts here.
|
||
ICA_A 0.0 -0.150 1.6500 ! in charmm27_interface_V1_5.prm. Tricalcium aluminate starts here. replace ICA_A with CA+A in C3A.
|
||
ICA_E 0.0 -0.240 1.8250 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). ETTR
|
||
ICA_T 0.0 -0.240 1.8500 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). TOBM.
|
||
IAC1 0.0 -0.500 2.3000 ! in charmm27_interface_V1_5.prm
|
||
IAC2 0.0 -0.500 2.3000 ! in charmm27_interface_V1_5.prm. replace IAC2 with AC1. later IAC2 has to be confirmed.
|
||
IOC1 0.0 -0.080 1.5750 ! in charmm27_interface_V1_5.prm. using nonbond(9-6) not (12-6)
|
||
IOC2 0.0 -0.080 1.7500 ! in charmm27_interface_V1_5.prm. using nonbond(9-6) not (12-6)
|
||
IOC3 0.0 -0.080 1.7500 ! in charmm27_interface_V1_5.prm
|
||
IOC4 0.0 -0.080 1.7000 ! in charmm27_interface_V1_5.prm
|
||
IOC5 0.0 -0.120 1.7350 ! in charmm27_interface_V1_5.prm
|
||
IOC6 0.0 -0.080 1.7500 ! replace IOC6 with OC3. later IOC1 has to be confirmed.
|
||
IOC7 0.0 -0.080 1.7500 ! replace IOC7 with OC3. later IOC1 has to be confirmed.
|
||
IOC8 0.0 -0.080 1.7500 ! replace IOC8 with OC3. later IOC1 has to be confirmed.
|
||
IOC9 0.0 -0.080 1.7500 ! replace IOC3 with OC9. later IOC1 has to be confirmed.
|
||
IOC10 0.0 -0.080 1.7500 ! replace IOC10 with OC3. later IOC1 has to be confirmed.
|
||
IOC11 0.0 -0.080 1.7500 ! replace IOC11 with OC3. later IOC1 has to be confirmed.
|
||
IOC12 0.0 -0.080 1.7500 ! replace IOC10 with OC3. later IOC1 has to be confirmed.
|
||
IOC13 0.0 -0.080 1.7500 ! replace IOC11 with OC3. later IOC1 has to be confirmed.
|
||
IOC14 0.0 -0.080 1.7500 ! replace IOC14 with OC3. later IOC1 has to be confirmed.
|
||
!H* 0.0 -0.000 0.0001 ! in charmm27_interface_V1_5.prm. SPC water
|
||
IH_SC 0.0 -0.0150 0.5425 ! in charmm27_interface_V1_5.prm. SPC water
|
||
!IH_SC 0.0 -0.0000 0.0001 ! Water in Calcium Sulphates
|
||
!O* 0.0 -0.1554 1.7766 ! in charmm27_interface_V1_5.prm. SPC water
|
||
IO_SC 0.0 -0.1554 1.7766 ! in charmm27_interface_V1_5.prm. SPC water
|
||
|
||
!Silica
|
||
!NA+ 0.0 -0.094 1.5850 ! in charmm27_interface_V1_5.prm. Hydration energy -98 +/-4 kcal/mol; supersedes older value for clays
|
||
ISC4 0.0 -0.093 2.0750 ! in charmm27_interface_V1_5.prm.
|
||
IOC23 0.0 -0.054 1.7350 ! in charmm27_interface_V1_5.prm.
|
||
IOC24 0.0 -0.122 1.7350 ! in charmm27_interface_V1_5.prm.
|
||
IHOY 0.0 -0.015 0.5425 ! in charmm27_interface_V1_5.prm. Also used for clay minerals, supercedes older value (see also HOC)
|
||
|
||
!Ca-sulfate
|
||
ICA_G 0.0 -0.220 1.5500 ! Calcium ion in calcium sulphate minerals. in ANHY, GYPS, and HEMI. ICA_H
|
||
ISCS 0.0 -0.300 2.1000 ! Sulfur in [SO4]2- ion in calcium sulphate minerals
|
||
IOCS 0.0 -0.120 1.7000 ! Oxygen in [SO4]2- ion in calcium sulphate minerals
|
||
!ICA_G 0.00 -0.240 1.8000 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). in ANHY, GYPS, and HEMI. ICA_H
|
||
!O2* 0.0 -0.0800 1.9200 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6)
|
||
IO2_SC 0.0 -0.0800 1.9200 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). replace IO2_SC with O2*
|
||
IH1O 0.0 -0.008 0.5435 ! in pcff_interface.frc; using nonbond(9-6) not (12-6)
|
||
|
||
!Apatite
|
||
!CA+H 0.0 -0.130 1.650 ! in charmm27_interface_V1_5.prm.
|
||
ICA_H 0.0 -0.130 1.650 ! in charmm27_interface_V1_5.prm. replace ICA_H with CA+H in HAPP.
|
||
IPAP 0.0 -0.280 2.150 ! in charmm27_interface_V1_5.prm.
|
||
IOAP1 0.0 -0.070 1.700 ! in charmm27_interface_V1_5.prm.
|
||
IOAP2 0.0 -0.080 1.850 ! in charmm27_interface_V1_5.prm.
|
||
IHOP 0.0 -0.000 0.0001 ! in charmm27_interface_V1_5.prm. Same as H*
|
||
|
||
!PEO
|
||
IHPEO 0.0 -0.031 1.2500 ! in charmm27_interface_V1_5.prm. convert HE1 to HPEO
|
||
ICPEO 0.0 -0.068 2.0900 ! in charmm27_interface_V1_5.prm. convert CE1 to CPEO
|
||
IOPEO 0.0 -0.300 1.6500 ! in pcff_interface_v_1_5.frc. using nonbond(9-6) not (12-6). convert OE1 to OPEO."please check"
|
||
|
||
!Molybdenite ore (Molybdenum disulfide)
|
||
IMO1 0.0 -0.070 2.400
|
||
IMO2 0.0 -0.070 2.400
|
||
ISM1 0.0 -0.300 1.920
|
||
ISM2 0.0 -0.300 1.920
|
||
ISM3 0.0 -0.300 1.920
|
||
ISM4 0.0 -0.300 1.920
|
||
|
||
!Oxides and Hydroxides (Al2O3, Cr2O3, Fe2O3, CaO, MgO, NiO, Ca(OH)2, Mg(OH)2and Ni(OH)2)
|
||
ALO1 0.0 -0.100 0.9300
|
||
OAL1 0.0 -0.090 1.7700
|
||
CRO1 0.0 -0.200 0.9650
|
||
OCR1 0.0 -0.200 1.7200
|
||
FEO1 0.0 -0.200 1.0150
|
||
OFE1 0.0 -0.200 1.7400
|
||
CAO1 0.0 -0.300 1.4500
|
||
OCA1 0.0 -0.250 1.6750
|
||
MGO1 0.0 -0.400 0.9500
|
||
OMG1 0.0 -0.300 1.6750
|
||
NIO1 0.0 -0.350 0.9350
|
||
ONI1 0.0 -0.400 1.6600
|
||
CAO2 0.0 -0.200 1.4800
|
||
OCA2 0.0 -0.250 1.7950
|
||
NIO2 0.0 -0.300 0.9700
|
||
ONI2 0.0 -0.250 1.7200
|
||
MGO2 0.0 -0.300 0.9700
|
||
OMG2 0.0 -0.250 1.7550
|
||
!
|
||
!Graphite/Graphene/CNT
|
||
!
|
||
ICG1 0.0 -0.069 1.925
|
||
ICGE 0.0 -0.000 0.001
|
||
!
|
||
!WS2
|
||
!
|
||
IW1 0.0 -0.052 2.450
|
||
IW2 0.0 -0.052 2.450
|
||
ISW1 0.0 -0.370 1.850
|
||
ISW2 0.0 -0.370 1.850
|
||
ISW3 0.0 -0.370 1.850
|
||
ISW4 0.0 -0.370 1.850
|
||
!
|
||
!Battery oxide
|
||
!
|
||
LI 0.0 -0.040 0.865
|
||
COO 0.0 -0.040 2.250
|
||
OCO1 0.0 -0.150 1.725
|
||
OCO2 0.0 -0.150 1.725
|
||
!
|
||
!Gases
|
||
!
|
||
H2G 0.0 -0.0153 1.459
|
||
N2G 0.0 -0.0797 1.807
|
||
O2G 0.0 -0.1047 1.6485
|
||
|
||
END
|