533 lines
28 KiB
Promela
533 lines
28 KiB
Promela
* \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File ///////
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* All comments and questions should be submitted to the
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* parameter forum at the CHARMM website: www.charmm.org
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*
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!references
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!
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!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
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!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
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!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
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!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
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!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
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!
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! PUFA Modifications
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!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
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!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
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!2012 ASAP http://dx.doi.org/10.1021/jp304056p
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ATOMS
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MASS -1 HL 1.00800 ! polar H (equivalent to protein H)
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MASS -1 HCL 1.00800 ! charged H for PE (equivalent to protein HC)
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MASS -1 HOL 1.00800 ! Nucleic acid phosphate hydroxyl proton
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MASS -1 HAL1 1.00800 ! alphatic proton
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MASS -1 HAL2 1.00800 ! alphatic proton
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MASS -1 HAL3 1.00800 ! alphatic proton
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MASS -1 HEL1 1.00800 ! for alkene; RHC=CR
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MASS -1 HEL2 1.00800 ! for alkene; H2C=CR
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MASS -1 HBL 1.00800 ! POPS SER backbone H
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MASS -1 CL 12.01100 ! carbonyl C (acetic acid/methyl acetate)
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MASS -1 CTL1 12.01100 ! sp3 carbon with 1 H (-CH1-)
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MASS -1 CTL2 12.01100 ! carbon of methylene group (-CH2-)
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MASS -1 CTL3 12.01100 ! carbon of methyl group (-CH3)
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MASS -1 CTL5 12.01100 ! carbon of methyl group (-CH3) for tetramethylammonium
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MASS -1 CEL1 12.01100 ! for alkene; RHC=CR
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MASS -1 CEL2 12.01100 ! for alkene; H2C=CR
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MASS -1 CCL 12.01100 ! for POPS
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MASS -1 NTL 14.00700 ! ammonium nitrogen
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MASS -1 NH3L 14.00700 ! nitrogen phosphatidylethanolamine
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MASS -1 OBL 15.99940 ! acetic acid carboxyl oxygen (e. to protein OB)
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MASS -1 OCL 15.99940 ! acetate oxygen
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MASS -1 OSL 15.99940 ! ester oxygen
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MASS -1 O2L 15.99940 ! Nucleic acid =O in phosphate or sulfate
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MASS -1 OHL 15.99940 ! Nucleic acid phosphate hydroxyl oxygen
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MASS -1 OSLP 15.99940 ! Phosphate oxygen, to avoid conflict with methylacetate type O
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MASS -1 PL 30.97400 ! phosphorus
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MASS -1 SL 32.06000 ! Sulfate sulfur
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MASS -1 CRL1 12.01100 ! sp3 carbon with 1 H on a ring (-CH1-) for sterols
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MASS -1 CRL2 12.01100 ! carbon of methylene group on a ring (-CH2-) for sterols
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BONDS
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!
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!V(bond) = Kb(b - b0)**2
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!
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!Kb: kcal/mole/A**2
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!b0: A
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!
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!atom type Kb b0
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!
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CTL3 CL 200.0 1.522 ! methyl acetate
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CTL2 CL 200.0 1.522 ! methyl acetate
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CTL1 CL 200.0 1.522 ! methyl acetate
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CTL1 CCL 200.0 1.522 ! for POPS
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OBL CL 750.0 1.220 ! methyl acetate
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OCL CL 525.0 1.260 ! acetate, protein
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OCL CCL 525.0 1.260 ! for POPS
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OSL CL 150.0 1.334 ! methyl acetate
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OSLP CL 150.0 1.334 ! methyl acetate
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OHL CL 230.0 1.40 ! methyl acetate
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HOL OHL 545.0 0.960 ! acetic acid
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CTL1 HAL1 309.00 1.111 ! alkanes, 3/92
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CTL1 HBL 330.00 1.080 ! for POPS
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CTL2 HAL2 309.00 1.111 ! alkanes, 4/98
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CTL3 HAL3 322.00 1.111 ! alkanes, 4/98
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CTL3 OSL 340.0 1.43 ! phosphate
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CTL2 OSL 340.0 1.43 ! phosphate
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CTL1 OSL 340.0 1.43 ! phosphate
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CTL3 OSLP 340.0 1.43 !
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CTL2 OSLP 340.0 1.43 !
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CTL1 OSLP 340.0 1.43 !
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OSL PL 270.0 1.60 ! phosphate
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OSLP PL 270.0 1.60 !
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O2L PL 580.0 1.48 ! phosphate
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OHL PL 237.0 1.59 ! phosphate
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NH3L HCL 410.0 1.04 ! ethanolamine
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NH3L CTL1 200.0 1.48 ! for POPS
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NH3L CTL2 261.0 1.51 ! ethanolamine
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NTL CTL2 215.00 1.51 ! tetramethylammonium
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NTL CTL5 215.00 1.51 ! tetramethylammonium
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CTL5 HL 300.00 1.08 ! tetramethylammonium
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CTL2 HL 300.00 1.08 ! tetramethylammonium
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CTL1 CTL1 222.500 1.500 ! alkanes, 3/92
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CTL1 CTL2 222.500 1.538 ! alkanes, 3/92
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CTL1 CTL3 222.500 1.538 ! alkanes, 3/92
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CTL2 CTL2 222.500 1.530 ! alkanes, 3/92
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CTL2 CTL3 222.500 1.528 ! alkanes, 3/92
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CTL3 CTL3 222.500 1.530 ! alkanes, 3/92
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OHL CTL1 428.0 1.420 ! glycerol
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OHL CTL2 428.0 1.420 ! glycerol
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OHL CTL3 428.0 1.420 ! glycerol
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SL O2L 540.0 1.448 ! methylsulfate
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SL OSL 250.0 1.575 ! methylsulfate
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CEL2 CEL2 510.000 1.330 ! ethene yin,adm jr., 12/95
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HEL2 CEL2 365.000 1.100 ! propene; from ethene, yin,adm jr., 12/95
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CEL1 CTL3 383.000 1.504 ! butene, yin,adm jr., 12/95
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CEL1 CEL2 500.000 1.342 ! propene, yin,adm jr., 12/95
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HEL1 CEL1 360.500 1.100 ! propene, yin,adm jr., 12/95
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CEL1 CTL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95
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CEL1 CEL1 440.000 1.340 ! butene, yin,adm jr., 12/95
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ANGLES
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!
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!V(angle) = Ktheta(Theta - Theta0)**2
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!
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!V(Urey-Bradley) = Kub(S - S0)**2
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!
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!Ktheta: kcal/mole/rad**2
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!Theta0: degrees
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!Kub: kcal/mole/A**2 (Urey-Bradley)
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!S0: A
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!
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!atom types Ktheta Theta0 Kub S0
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!
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!
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OBL CL CTL3 70.0 125.0 20.0 2.442 ! methyl acetate
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OBL CL CTL2 70.0 125.0 20.0 2.442 ! methyl acetate
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OBL CL CTL1 70.0 125.0 20.0 2.442 ! methyl acetate
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OSL CL OBL 90.0 125.9 160.0 2.2576 ! acetic acid
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CL OSL CTL1 40.0 109.6 30.0 2.2651 ! methyl acetate
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CL OSL CTL2 40.0 109.6 30.0 2.2651 ! methyl acetate
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CL OSL CTL3 40.0 109.6 30.0 2.2651 ! methyl acetate
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HAL2 CTL2 CL 33.00 109.50 30.00 2.163 ! methyl acetate
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HAL3 CTL3 CL 33.00 109.50 30.00 2.163 ! methyl acetate
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CTL2 CTL2 CL 52.0 108.00 ! alkane
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CTL2 CTL1 CCL 52.0 108.00 ! for POPS
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CTL3 CTL2 CL 52.0 108.00 ! alkane
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OSL CL CTL3 55.0 109.0 20.00 2.3260 ! methyl acetate
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OSL CL CTL2 55.0 109.0 20.00 2.3260 ! methyl acetate
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OSL CL CTL1 55.0 109.0 20.00 2.3260 ! methyl acetate
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OHL CL OBL 50.0 123.0 210.0 2.2620 ! acetic acid
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OCL CL CTL2 40.0 118.0 50.0 2.3880 ! acetate
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OCL CL CTL3 40.0 118.0 50.0 2.3880 ! acetate
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OCL CL OCL 100.0 124.0 70.0 2.2250 ! acetate
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OCL CCL OCL 100.0 124.0 70.0 2.2250 ! for POPS
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OCL CCL CTL1 40.0 118.0 50.0 2.3880 ! for POPS
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OHL CL CTL3 55.0 110.50 ! acetic acid
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OHL CL CTL2 55.0 110.50 ! acetic acid
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HOL OHL CL 55.0 115.0 ! acetic acid
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OSL CTL1 CTL1 75.700 110.10 ! acetic acid, PIP
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OSL CTL1 CTL2 75.700 110.10 ! acetic acid
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OSL CTL1 CTL3 75.700 110.10 ! acetic acid
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OSL CTL2 CTL1 75.700 110.10 ! acetic acid
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OSL CTL2 CTL2 75.700 110.10 ! acetic acid
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OSL CTL2 CTL3 75.700 110.10 ! acetic acid
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OSLP CTL1 CTL1 75.700 110.10 ! acetic acid, PIP
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OSLP CTL1 CTL2 75.700 110.10 ! acetic acid
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OSLP CTL1 CTL3 75.700 110.10 ! acetic acid
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OSLP CTL2 CTL1 75.700 110.10 ! acetic acid
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OSLP CTL2 CTL2 75.700 110.10 ! acetic acid
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OSLP CTL2 CTL3 75.700 110.10 ! acetic acid
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HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92
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HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
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HAL1 CTL1 OSL 60.0 109.5 ! phosphate
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HAL2 CTL2 OSL 60.0 109.5 ! phosphate
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HAL3 CTL3 OSL 60.0 109.5 ! phosphate
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HAL1 CTL1 OSLP 60.0 109.5 ! phosphate
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HAL2 CTL2 OSLP 60.0 109.5 ! phosphate
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HAL3 CTL3 OSLP 60.0 109.5 ! phosphate
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CTL1 OSL PL 20.0 120.0 35.0 2.33 ! phosphate, PIP
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CTL2 OSL PL 20.0 120.0 35.0 2.33 ! phosphate
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CTL3 OSL PL 20.0 120.0 35.0 2.33 ! phosphate
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CTL1 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate, PIP
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CTL2 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate
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CTL3 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate
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HOL OHL PL 30.0 115.0 40.0 2.30 ! phosphate
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OSL PL OSL 80.0 104.3 ! phosphate
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OSL PL O2L 98.9 111.6 ! phosphate
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OSL PL OHL 48.1 108.0 ! phosphate
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OSLP PL OSLP 80.0 104.3 ! phosphate
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OSLP PL O2L 98.9 111.6 ! phosphate
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OSLP PL OHL 48.1 108.0 ! phosphate
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O2L PL O2L 120.0 120.0 ! phosphate
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O2L PL OHL 98.9 108.23 ! phosphate
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NTL CTL2 HL 40.0 109.5 27. 2.13 ! tetramethylammonium
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NTL CTL5 HL 40.0 109.5 27. 2.13 ! tetramethylammonium
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HL CTL2 HL 24.0 109.50 28. 1.767 ! tetramethylammonium
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HL CTL5 HL 24.0 109.50 28. 1.767 ! tetramethylammonium
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CTL2 NTL CTL2 60.0 109.5 26. 2.466 ! tetraethylammonium, from CTL5 NTL CTL2
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CTL5 NTL CTL2 60.0 109.5 26. 2.466 ! tetramethylammonium
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CTL5 NTL CTL5 60.0 109.5 26. 2.466 ! tetramethylammonium
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HL CTL2 CTL2 33.430 110.10 22.53 2.179 ! alkane
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HL CTL2 CTL3 33.430 110.10 22.53 2.179 ! alkane
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HAL1 CTL1 CTL1 34.500 110.10 22.53 2.179 ! alkane, 3/92
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HAL1 CTL1 CTL2 34.500 110.10 22.53 2.179 ! alkane, 3/92
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HAL1 CTL1 CTL3 34.500 110.10 22.53 2.179 ! alkane, 3/92
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HAL2 CTL2 CTL1 26.500 110.10 22.53 2.179 ! alkane, 4/98
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HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98
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HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98
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HAL3 CTL3 CTL1 33.430 110.10 22.53 2.179 ! alkane, 4/98
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HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98
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HAL3 CTL3 CTL3 37.500 110.10 22.53 2.179 ! alkane, 4/98
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HBL CTL1 CCL 50.000 109.50 ! for POPS
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HBL CTL1 CTL2 35.000 111.00 ! for POPS
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NTL CTL2 CTL2 67.7 115.00 ! tetramethylammonium
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NTL CTL2 CTL3 67.7 115.00 ! tetramethylammonium
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HCL NH3L CTL2 33.0 109.50 4.00 2.056 ! ethanolamine
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HCL NH3L CTL1 30.0 109.50 20.00 2.074 ! for POPS
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HCL NH3L HCL 41.0 109.50 ! ethanolamine
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NH3L CTL2 CTL2 67.7 110.00 ! ethanolamine
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NH3L CTL2 HAL2 45.0 107.50 35.00 2.0836 ! ethanolamine
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CTL1 CTL1 CTL1 53.350 111.00 8.00 2.561 ! alkane, 3/92
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NH3L CTL1 CCL 43.7 110.00 ! for POPS
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NH3L CTL1 CTL2 67.7 110.00 ! for POPS
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NH3L CTL1 HBL 51.5 107.50 ! for POPS
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CTL1 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol
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CTL1 CTL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92
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CTL1 CTL2 CTL1 58.350 113.50 11.16 2.561 ! glycerol
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CTL1 CTL2 CTL2 58.350 113.50 11.16 2.561 ! glycerol
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CTL1 CTL2 CTL3 58.350 113.50 11.16 2.561 ! glycerol
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CTL2 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol
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CTL2 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol
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CTL2 CTL2 CTL2 58.350 113.60 11.16 2.561 ! alkane, 3/92
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CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92
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CTL3 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol
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HOL OHL CTL1 57.500 106.00 ! glycerol
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HOL OHL CTL2 57.500 106.00 ! glycerol
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HOL OHL CTL3 57.500 106.00 ! glycerol
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OHL CTL1 CTL1 75.700 110.10 ! glycerol, PIP
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OHL CTL1 CTL2 75.700 110.10 ! glycerol
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OHL CTL2 CTL1 75.700 110.10 ! glycerol
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OHL CTL2 CTL2 75.700 110.10 ! glycerol
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OHL CTL2 CTL3 75.700 110.10 ! glycerol
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OHL CTL1 HAL1 45.900 108.89 ! glycerol
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OHL CTL2 HAL2 45.900 108.89 ! glycerol
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OHL CTL3 HAL3 45.900 108.89 ! glycerol
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O2L SL O2L 130.0 109.47 35.0 2.45 ! methylsulfate
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O2L SL OSL 85.0 98.0 ! methylsulfate
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CTL2 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate
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CTL3 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate
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CEL1 CEL1 CTL2 48.00 123.50 ! from 2-butene, yin,adm jr., 12/95
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CEL1 CEL1 CTL3 48.00 123.50 ! 2-butene, yin,adm jr., 12/95
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CEL2 CEL1 CTL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95
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CEL2 CEL1 CTL3 47.00 125.20 ! propene, yin,adm jr., 12/95
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HEL1 CEL1 CEL1 52.00 119.50 ! 2-butene, yin,adm jr., 12/95
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HEL1 CEL1 CEL2 42.00 118.00 ! propene, yin,adm jr., 12/95
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HEL1 CEL1 CTL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95
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HEL1 CEL1 CTL3 22.00 117.00 ! propene, yin,adm jr., 12/95
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HEL2 CEL2 CEL1 45.00 120.50 ! propene, yin,adm jr., 12/95
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HEL2 CEL2 CEL2 55.50 120.50 ! ethene, yin,adm jr., 12/95
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HEL2 CEL2 HEL2 19.00 119.00 ! propene, yin,adm jr., 12/95
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CEL1 CTL2 CTL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95
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CEL1 CTL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95
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HAL2 CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95
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HAL3 CTL3 CEL1 42.00 111.50 ! 2-butene, yin,adm jr., 12/95
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CEL1 CTL2 CEL1 30.0 114.0 ! 1,4-dipentene, adm jr., 2/00
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DIHEDRALS
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!
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!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
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!
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!Kchi: kcal/mole
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!n: multiplicity
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!delta: degrees
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!
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!atom types Kchi n delta
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!
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X CTL1 OHL X 0.14 3 0.00 ! glycerol
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X CTL2 OHL X 0.14 3 0.00 ! glycerol
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X CTL3 OHL X 0.14 3 0.00 ! glycerol
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OCL CCL CTL1 NH3L 3.20 2 180.00 ! for POPS
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OBL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
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OBL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
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OSL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
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OSL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
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OSLP CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
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OSLP CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
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OBL CL OSL CTL1 0.965 1 180.00 ! methyl acetate
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OBL CL OSL CTL1 3.85 2 180.00 ! methyl acetate
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OBL CL OSL CTL2 0.965 1 180.00 ! methyl acetate
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OBL CL OSL CTL2 3.85 2 180.00 ! methyl acetate
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OBL CL OSL CTL3 0.965 1 180.00 ! methyl acetate
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OBL CL OSL CTL3 3.85 2 180.00 ! methyl acetate
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X CL OSL X 2.05 2 180.00 ! methyl acetate
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X CTL2 CL X 0.05 6 180.00 ! methyl acetate
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X CTL3 CL X 0.05 6 180.00 ! methyl acetate
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X CL OHL X 2.05 2 180.00 ! acetic acid
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X CTL1 CCL X 0.05 6 180.00 ! for POPS
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HAL2 CTL2 CL OHL 0.00 6 180.00
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HAL3 CTL3 CL OHL 0.00 6 180.00
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PL OSLP CTL2 CTL1 0.407 2 0.00 ! Phos-gly, 8/05
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PL OSLP CTL2 CTL1 0.241 1 180.00 ! Phos-gly, 8/05
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PL OSLP CTL2 CTL2 0.407 2 0.00 ! Phos-gly, 8/05
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PL OSLP CTL2 CTL2 0.241 1 180.00 ! Phos-gly, 8/05
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OSL PL OSL CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSL PL OSL CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSL PL OSL CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSLP PL OSLP CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSLP PL OSLP CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSLP PL OSLP CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
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OSLP PL OSLP CTL2 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr.
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OSLP PL OSLP CTL2 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr.
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OSLP PL OSLP CTL2 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr.
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O2L PL OSLP CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
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O2L PL OSL CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
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OSLP PL OSLP CTL3 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr.
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OSLP PL OSLP CTL3 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr.
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OSLP PL OSLP CTL3 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr.
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O2L PL OSLP CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP
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O2L PL OSL CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP
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O2L PL OSLP CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
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O2L PL OSL CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
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OHL PL OSL CTL1 0.95 2 0.00 ! terminal phosphate, PIP
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OHL PL OSL CTL1 0.50 3 0.00 ! terminal phosphate, PIP
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OHL PL OSL CTL2 0.95 2 0.00 ! terminal phosphate
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OHL PL OSL CTL2 0.50 3 0.00 ! terminal phosphate
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OHL PL OSL CTL3 0.95 2 0.00 ! terminal phosphate
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OHL PL OSL CTL3 0.50 3 0.00 ! terminal phosphate
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OHL PL OSLP CTL2 0.95 2 0.00 ! terminal phosphate
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OHL PL OSLP CTL2 0.50 3 0.00 ! terminal phosphate
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OHL PL OSLP CTL3 0.95 2 0.00 ! terminal phosphate
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OHL PL OSLP CTL3 0.50 3 0.00 ! terminal phosphate
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X OHL PL X 0.30 3 0.00 ! terminal phosphate
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X CTL1 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
X CTL2 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
X CTL3 OSL X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
X CTL1 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
X CTL2 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
X CTL3 OSLP X 0.00 3 0.00 ! phosphate, new NA, 4/98, adm jr.
|
|
CTL1 CTL2 CL OSL -0.15 1 180.00 ! methyl propionate, 12/92
|
|
CTL1 CTL2 CL OSL 0.53 2 180.00 ! methyl propionate, 12/92
|
|
CTL2 CTL2 CL OSL 0.000 6 0.00 ! glycerol & propl ester, 6/07
|
|
CTL2 CTL2 CL OSL 0.030 3 180.00 ! glycerol & propl ester, 6/07
|
|
CTL2 CTL2 CL OSL 0.432 2 180.00 ! glycerol & propl ester, 6/07
|
|
CTL2 CTL2 CL OSL 0.332 1 0.00 ! glycerol & propl ester, 6/07
|
|
CTL3 CTL2 CL OSL 0.000 6 0.00 ! glycerol & propl ester, 6/07
|
|
CTL3 CTL2 CL OSL 0.030 3 180.00 ! glycerol & propl ester, 6/07
|
|
CTL3 CTL2 CL OSL 0.432 2 180.00 ! glycerol & propl ester, 6/07
|
|
CTL3 CTL2 CL OSL 0.332 1 0.00 ! glycerol & propl ester, 6/07
|
|
CTL3 CTL2 CTL2 CL 0.000 5 180.00 ! propyl ester, 6/07
|
|
CTL3 CTL2 CTL2 CL 0.317 3 180.00 ! propyl ester, 6/07
|
|
CTL3 CTL2 CTL2 CL 0.557 2 0.00 ! propyl ester, 6/07
|
|
CTL3 CTL2 CTL2 CL 0.753 1 0.00 ! propyl ester, 6/07
|
|
CTL2 CTL2 CTL2 CL 0.000 5 180.00 ! propyl ester, 6/07
|
|
CTL2 CTL2 CTL2 CL 0.317 3 180.00 ! propyl ester, 6/07
|
|
CTL2 CTL2 CTL2 CL 0.557 2 0.00 ! propyl ester, 6/07
|
|
CTL2 CTL2 CTL2 CL 0.753 1 0.00 ! propyl ester, 6/07
|
|
OSL CTL2 CTL1 OSL -0.429 4 60.00 ! glycerol, 8/08
|
|
OSL CTL2 CTL1 OSL 0.614 3 0.00 ! glycerol, 8/08
|
|
OSL CTL2 CTL1 OSL -0.115 2 60.00 ! glycerol, 8/08
|
|
OSL CTL2 CTL1 OSL 0.703 1 180.00 ! glycerol, 8/08
|
|
OSLP CTL2 CTL1 OSL 0.000 4 0.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL1 OSL 0.607 3 180.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL1 OSL 0.254 2 60.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL1 OSL 2.016 1 180.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL2 OSL 0.000 4 0.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL2 OSL 0.607 3 180.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL2 OSL 0.254 2 60.00 ! Fit to QM, theta2, 07/08 jbk
|
|
OSLP CTL2 CTL2 OSL 2.016 1 180.00 ! Fit to QM, theta2, 07/08 jbk
|
|
CTL3 CTL1 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3
|
|
CTL2 CTL1 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3
|
|
CTL3 CTL2 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3
|
|
CTL2 CTL2 CTL2 OSL 0.000 3 0.00 ! glycerol, theta3
|
|
CL OSL CTL1 CTL2 0.000 4 0.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL2 0.150 3 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL2 1.453 2 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL2 0.837 1 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL3 0.000 4 0.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL3 0.150 3 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL3 1.453 2 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL1 CTL3 0.837 1 180.00 ! glycerol, beta1 6/07
|
|
CL OSL CTL2 CTL1 0.267 3 180.00 ! glycerol, gamma1 6/07
|
|
CL OSL CTL2 CTL1 0.173 2 0.00 ! glycerol, gamma1 6/07
|
|
CL OSL CTL2 CTL1 0.781 1 180.00 ! glycerol, gamma1 6/07
|
|
X CTL2 NTL X 0.26 3 0.00 ! tetramethylammonium
|
|
X CTL5 NTL X 0.23 3 0.00 ! tetramethylammonium
|
|
X CTL1 NH3L X 0.10 3 0.00 ! for POPS
|
|
X CTL2 NH3L X 0.10 3 0.00 ! ethanolamine
|
|
NH3L CTL2 CTL2 OHL 0.7 1 180.00 ! ethanolamine
|
|
NH3L CTL2 CTL2 OSLP 0.7 1 180.00 ! ethanolamine
|
|
NTL CTL2 CTL2 OHL 4.3 1 180.00 ! choline, 12/92
|
|
NTL CTL2 CTL2 OHL -0.4 3 180.00 ! choline, 12/92
|
|
NTL CTL2 CTL2 OSLP 3.3 1 180.00 ! choline, 12/92
|
|
NTL CTL2 CTL2 OSLP -0.4 3 180.00 ! choline, 12/92
|
|
X CTL1 CTL1 X 0.200 3 0.00 ! alkane, 3/92
|
|
X CTL1 CTL2 X 0.200 3 0.00 ! alkane, 3/92
|
|
X CTL1 CTL3 X 0.200 3 0.00 ! alkane, 3/92
|
|
X CTL2 CTL2 X 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell
|
|
X CTL2 CTL3 X 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell
|
|
X CTL3 CTL3 X 0.1525 3 0.00 ! alkane, 4/98, yin and mackerell
|
|
!alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data
|
|
CTL3 CTL2 CTL2 CTL3 0.060 2 0.00 ! alkane, 7/08, jbk
|
|
CTL3 CTL2 CTL2 CTL3 0.035 5 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL3 0.162 2 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL3 0.047 3 180.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL3 0.105 4 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL3 0.177 5 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL2 0.101 2 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL2 0.142 3 180.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL2 0.074 4 0.00 ! alkane, 7/08, jbk
|
|
CTL2 CTL2 CTL2 CTL2 0.097 5 0.00 ! alkane, 7/08, jbk
|
|
HAL3 CTL3 OSL SL 0.00 3 0.00 ! methylsulfate
|
|
CTL2 OSL SL O2L 0.00 3 0.00 ! methylsulfate
|
|
CTL3 OSL SL O2L 0.00 3 0.00 ! methylsulfate
|
|
HEL1 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update
|
|
CTL3 CEL1 CEL1 HEL1 1.0000 2 180.00 ! 2-butene, adm jr., 8/98 update
|
|
X CEL1 CEL1 X 0.4500 1 180.00 ! 2-butene, adm jr., 4/04
|
|
X CEL1 CEL1 X 8.5000 2 180.00 !
|
|
X CEL2 CEL2 X 4.9000 2 180.00 ! ethene, yin,adm jr., 12/95
|
|
CTL2 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95
|
|
CTL3 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95
|
|
HEL1 CEL1 CEL2 HEL2 5.2000 2 180.00 ! propene, yin,adm jr., 12/95
|
|
!alkene update, 2004,2009
|
|
CEL1 CEL1 CTL2 HAL2 0.3000 3 180.00 !2-butene, adm jr., 4/04
|
|
CEL1 CEL1 CTL3 HAL3 0.3000 3 180.00 !2-butene, adm jr., 4/04
|
|
!CEL1 CEL1 CTL2 CTL3 0.9000 1 180.00 !2-pentene and 3-heptene
|
|
!CEL1 CEL1 CTL2 CTL3 0.2000 2 180.00 !2-pentene and 3-heptene
|
|
CEL1 CEL1 CTL2 CTL3 0.9100 1 180.0 !2-hexene, adm jr., 11/09, end fix jbk
|
|
CEL1 CEL1 CTL2 CTL3 0.1800 2 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CEL1 CTL2 CTL3 0.1700 3 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CEL1 CTL2 CTL2 0.9100 1 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CEL1 CTL2 CTL2 0.1800 2 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CEL1 CTL2 CTL2 0.1700 3 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CL 0.1400 1 180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
|
|
CEL1 CTL2 CTL2 CL 0.1700 2 0.0 !2-hexene, adm jr., 11/09, add jbk for DHA
|
|
CEL1 CTL2 CTL2 CL 0.0500 3 180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
|
|
CEL1 CTL2 CTL2 CTL2 0.1400 1 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CTL2 0.1700 2 0.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CTL2 0.0500 3 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CTL3 0.1400 1 180.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CTL3 0.1700 2 0.0 !2-hexene, adm jr., 11/09
|
|
CEL1 CTL2 CTL2 CTL3 0.0500 3 180.0 !2-hexene, adm jr., 11/09
|
|
CEL2 CEL1 CTL2 CTL2 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update
|
|
CEL2 CEL1 CTL2 CTL2 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update
|
|
CEL2 CEL1 CTL2 CTL3 0.5000 1 180.00 ! 1-butene, adm jr., 2/00 update
|
|
CEL2 CEL1 CTL2 CTL3 1.3000 3 180.00 ! 1-butene, adm jr., 2/00 update
|
|
CEL2 CEL1 CTL2 HAL2 0.1200 3 0.00 ! 1-butene, yin,adm jr., 12/95
|
|
CEL2 CEL1 CTL3 HAL3 0.0500 3 180.00 ! propene, yin,adm jr., 12/95
|
|
HEL1 CEL1 CTL2 CTL2 0.1200 3 0.00 ! butene, yin,adm jr., 12/95
|
|
HEL1 CEL1 CTL2 CTL3 0.1200 3 0.00 ! butene, yin,adm jr., 12/95
|
|
HEL1 CEL1 CTL2 HAL2 0.0000 3 0.00 ! butene, adm jr., 2/00 update
|
|
HEL1 CEL1 CTL3 HAL3 0.0000 3 0.00 ! butene, adm jr., 2/00 update
|
|
! 1,4-dipentene, adm jr., 2/00
|
|
CEL2 CEL1 CTL2 CEL1 1.200 1 180.00 !1,4-dipentene
|
|
CEL2 CEL1 CTL2 CEL1 0.400 2 180.00 !1,4-dipentene
|
|
CEL2 CEL1 CTL2 CEL1 1.300 3 180.00 !1,4-dipentene
|
|
CEL1 CTL2 CEL1 HEL1 0.000 2 0.00 !1,4-dipentene
|
|
CEL1 CTL2 CEL1 HEL1 0.000 3 0.00 !1,4-dipentene
|
|
! 2,5-diheptene, jbk., 9/2010
|
|
! for CIS double bonds in polyunsaturated lipids (default)
|
|
CEL1 CEL1 CTL2 CEL1 0.850 1 180.00 !2,5-diheptane
|
|
CEL1 CEL1 CTL2 CEL1 0.300 2 180.00 !2,5-diheptane
|
|
CEL1 CEL1 CTL2 CEL1 0.260 3 0.00 !2,5-diheptane
|
|
CEL1 CEL1 CTL2 CEL1 0.096 4 0.00 !2,5-diheptane
|
|
! for TRANS double bonds in polyunsaturated lipids
|
|
! uncomment following 4 lines and comment previous 4 lines to use
|
|
!CEL1 CEL1 CTL2 CEL1 1.200 1 180.00 !2,5-diheptane
|
|
!CEL1 CEL1 CTL2 CEL1 0.200 2 180.00 !2,5-diheptane
|
|
!CEL1 CEL1 CTL2 CEL1 1.200 3 180.00 !2,5-diheptane
|
|
!CEL1 CEL1 CTL2 CEL1 0.100 4 180.00 !2,5-diheptane
|
|
|
|
!
|
|
IMPROPER
|
|
!
|
|
!V(improper) = Kpsi(psi - psi0)**2
|
|
!
|
|
!Kpsi: kcal/mole/rad**2
|
|
!psi0: degrees
|
|
!note that the second column of numbers (0) is ignored
|
|
!
|
|
!atom types Kpsi psi0
|
|
!
|
|
OBL X X CL 100.00 0 0.00 ! acetic acid
|
|
HEL2 HEL2 CEL2 CEL2 3.00 0 0.00 ! ethene, yin,adm jr., 12/95
|
|
OCL X X CL 96.00 0 0.00 ! acetate
|
|
OCL X X CCL 96.00 0 0.00 ! for POPS
|
|
|
|
|
|
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
|
|
!
|
|
HOL 0.0 -0.046 0.2245
|
|
HAL1 0.0 -0.022 1.3200 ! alkane, 3/92
|
|
HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98
|
|
HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
|
|
HBL 0.0 -0.022 1.3200 ! for POPS
|
|
HCL 0.0 -0.046 0.2245 ! ethanolamine
|
|
HL 0.0 -0.046 0.7 ! polar H on NC4+
|
|
HEL1 0.0 -0.031 1.25 ! alkene, yin,adm jr., 12/95
|
|
HEL2 0.0 -0.026 1.26 ! alkene, yin,adm jr., 12/95
|
|
!
|
|
CL 0.0 -0.0700 2.00 ! methyl acetate update
|
|
CCL 0.0 -0.0700 2.00 ! for POPS
|
|
CTL1 0.0 -0.0200 2.275 0.0 -0.01 1.9 ! alkane, 3/92
|
|
CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
|
|
CTL5 0.0 -0.0800 2.06 0.0 -0.01 1.9 ! old CTL3
|
|
! maintained for tetramethylammonium
|
|
CEL1 0.0 -0.068 2.09 ! alkene, yin,adm jr., 12/95
|
|
CEL2 0.0 -0.064 2.08 ! alkene, yin,adm jr., 12/95
|
|
CRL1 0.0 -0.0360 2.010 0.0 -0.01 1.9 ! CGAFF, jbk add for cholesterol
|
|
CRL2 0.0 -0.0600 2.020 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv (jbk add)
|
|
|
|
!
|
|
OBL 0.0 -0.12 1.70 0.0 -0.12 1.4
|
|
OCL 0.0 -0.12 1.70
|
|
O2L 0.0 -0.12 1.70
|
|
OHL 0.0 -0.1521 1.77
|
|
OSL 0.0 -0.1000 1.6500 !viv dec06 ether parameter
|
|
OSLP 0.0 -0.1000 1.6500 !viv dec06 ether parameter
|
|
!
|
|
NH3L 0.0 -0.20 1.85 ! ethanolamine
|
|
NTL 0.0 -0.20 1.85 ! as all other nitogens
|
|
!
|
|
SL 0.0 -0.47 2.1 ! methylsulfate
|
|
PL 0.0 -0.585 2.15 ! ADM Jr.
|
|
|
|
NBFIX
|
|
! Emin Rmin
|
|
! (kcal/mol) (A)
|
|
!
|
|
|
|
HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use
|
|
! READ PARAM APPEND CARD
|
|
! to append hbond parameters from the file: par_hbond.inp
|
|
|
|
END
|