* 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