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Improve argument handling and clean up unecessary files

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cryobry
2019-07-07 23:23:46 -04:00
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* \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File ///////
* All comments and questions should be submitted to the
* parameter forum at the CHARMM website: www.charmm.org
*
!references
!
!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
!
! PUFA Modifications
!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
!2012 ASAP http://dx.doi.org/10.1021/jp304056p
ATOMS
MASS -1 HL 1.00800 ! polar H (equivalent to protein H)
MASS -1 HCL 1.00800 ! charged H for PE (equivalent to protein HC)
MASS -1 HOL 1.00800 ! Nucleic acid phosphate hydroxyl proton
MASS -1 HAL1 1.00800 ! alphatic proton
MASS -1 HAL2 1.00800 ! alphatic proton
MASS -1 HAL3 1.00800 ! alphatic proton
MASS -1 HEL1 1.00800 ! for alkene; RHC=CR
MASS -1 HEL2 1.00800 ! for alkene; H2C=CR
MASS -1 HBL 1.00800 ! POPS SER backbone H
MASS -1 CL 12.01100 ! carbonyl C (acetic acid/methyl acetate)
MASS -1 CTL1 12.01100 ! sp3 carbon with 1 H (-CH1-)
MASS -1 CTL2 12.01100 ! carbon of methylene group (-CH2-)
MASS -1 CTL3 12.01100 ! carbon of methyl group (-CH3)
MASS -1 CTL5 12.01100 ! carbon of methyl group (-CH3) for tetramethylammonium
MASS -1 CEL1 12.01100 ! for alkene; RHC=CR
MASS -1 CEL2 12.01100 ! for alkene; H2C=CR
MASS -1 CCL 12.01100 ! for POPS
MASS -1 NTL 14.00700 ! ammonium nitrogen
MASS -1 NH3L 14.00700 ! nitrogen phosphatidylethanolamine
MASS -1 OBL 15.99940 ! acetic acid carboxyl oxygen (e. to protein OB)
MASS -1 OCL 15.99940 ! acetate oxygen
MASS -1 OSL 15.99940 ! ester oxygen
MASS -1 O2L 15.99940 ! Nucleic acid =O in phosphate or sulfate
MASS -1 OHL 15.99940 ! Nucleic acid phosphate hydroxyl oxygen
MASS -1 OSLP 15.99940 ! Phosphate oxygen, to avoid conflict with methylacetate type O
MASS -1 PL 30.97400 ! phosphorus
MASS -1 SL 32.06000 ! Sulfate sulfur
MASS -1 CRL1 12.01100 ! sp3 carbon with 1 H on a ring (-CH1-) for sterols
MASS -1 CRL2 12.01100 ! carbon of methylene group on a ring (-CH2-) for sterols
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
CTL3 CL 200.0 1.522 ! methyl acetate
CTL2 CL 200.0 1.522 ! methyl acetate
CTL1 CL 200.0 1.522 ! methyl acetate
CTL1 CCL 200.0 1.522 ! for POPS
OBL CL 750.0 1.220 ! methyl acetate
OCL CL 525.0 1.260 ! acetate, protein
OCL CCL 525.0 1.260 ! for POPS
OSL CL 150.0 1.334 ! methyl acetate
OSLP CL 150.0 1.334 ! methyl acetate
OHL CL 230.0 1.40 ! methyl acetate
HOL OHL 545.0 0.960 ! acetic acid
CTL1 HAL1 309.00 1.111 ! alkanes, 3/92
CTL1 HBL 330.00 1.080 ! for POPS
CTL2 HAL2 309.00 1.111 ! alkanes, 4/98
CTL3 HAL3 322.00 1.111 ! alkanes, 4/98
CTL3 OSL 340.0 1.43 ! phosphate
CTL2 OSL 340.0 1.43 ! phosphate
CTL1 OSL 340.0 1.43 ! phosphate
CTL3 OSLP 340.0 1.43 !
CTL2 OSLP 340.0 1.43 !
CTL1 OSLP 340.0 1.43 !
OSL PL 270.0 1.60 ! phosphate
OSLP PL 270.0 1.60 !
O2L PL 580.0 1.48 ! phosphate
OHL PL 237.0 1.59 ! phosphate
NH3L HCL 410.0 1.04 ! ethanolamine
NH3L CTL1 200.0 1.48 ! for POPS
NH3L CTL2 261.0 1.51 ! ethanolamine
NTL CTL2 215.00 1.51 ! tetramethylammonium
NTL CTL5 215.00 1.51 ! tetramethylammonium
CTL5 HL 300.00 1.08 ! tetramethylammonium
CTL2 HL 300.00 1.08 ! tetramethylammonium
CTL1 CTL1 222.500 1.500 ! alkanes, 3/92
CTL1 CTL2 222.500 1.538 ! alkanes, 3/92
CTL1 CTL3 222.500 1.538 ! alkanes, 3/92
CTL2 CTL2 222.500 1.530 ! alkanes, 3/92
CTL2 CTL3 222.500 1.528 ! alkanes, 3/92
CTL3 CTL3 222.500 1.530 ! alkanes, 3/92
OHL CTL1 428.0 1.420 ! glycerol
OHL CTL2 428.0 1.420 ! glycerol
OHL CTL3 428.0 1.420 ! glycerol
SL O2L 540.0 1.448 ! methylsulfate
SL OSL 250.0 1.575 ! methylsulfate
CEL2 CEL2 510.000 1.330 ! ethene yin,adm jr., 12/95
HEL2 CEL2 365.000 1.100 ! propene; from ethene, yin,adm jr., 12/95
CEL1 CTL3 383.000 1.504 ! butene, yin,adm jr., 12/95
CEL1 CEL2 500.000 1.342 ! propene, yin,adm jr., 12/95
HEL1 CEL1 360.500 1.100 ! propene, yin,adm jr., 12/95
CEL1 CTL2 365.000 1.502 ! butene; from propene, yin,adm jr., 12/95
CEL1 CEL1 440.000 1.340 ! butene, yin,adm jr., 12/95
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
!
OBL CL CTL3 70.0 125.0 20.0 2.442 ! methyl acetate
OBL CL CTL2 70.0 125.0 20.0 2.442 ! methyl acetate
OBL CL CTL1 70.0 125.0 20.0 2.442 ! methyl acetate
OSL CL OBL 90.0 125.9 160.0 2.2576 ! acetic acid
CL OSL CTL1 40.0 109.6 30.0 2.2651 ! methyl acetate
CL OSL CTL2 40.0 109.6 30.0 2.2651 ! methyl acetate
CL OSL CTL3 40.0 109.6 30.0 2.2651 ! methyl acetate
HAL2 CTL2 CL 33.00 109.50 30.00 2.163 ! methyl acetate
HAL3 CTL3 CL 33.00 109.50 30.00 2.163 ! methyl acetate
CTL2 CTL2 CL 52.0 108.00 ! alkane
CTL2 CTL1 CCL 52.0 108.00 ! for POPS
CTL3 CTL2 CL 52.0 108.00 ! alkane
OSL CL CTL3 55.0 109.0 20.00 2.3260 ! methyl acetate
OSL CL CTL2 55.0 109.0 20.00 2.3260 ! methyl acetate
OSL CL CTL1 55.0 109.0 20.00 2.3260 ! methyl acetate
OHL CL OBL 50.0 123.0 210.0 2.2620 ! acetic acid
OCL CL CTL2 40.0 118.0 50.0 2.3880 ! acetate
OCL CL CTL3 40.0 118.0 50.0 2.3880 ! acetate
OCL CL OCL 100.0 124.0 70.0 2.2250 ! acetate
OCL CCL OCL 100.0 124.0 70.0 2.2250 ! for POPS
OCL CCL CTL1 40.0 118.0 50.0 2.3880 ! for POPS
OHL CL CTL3 55.0 110.50 ! acetic acid
OHL CL CTL2 55.0 110.50 ! acetic acid
HOL OHL CL 55.0 115.0 ! acetic acid
OSL CTL1 CTL1 75.700 110.10 ! acetic acid, PIP
OSL CTL1 CTL2 75.700 110.10 ! acetic acid
OSL CTL1 CTL3 75.700 110.10 ! acetic acid
OSL CTL2 CTL1 75.700 110.10 ! acetic acid
OSL CTL2 CTL2 75.700 110.10 ! acetic acid
OSL CTL2 CTL3 75.700 110.10 ! acetic acid
OSLP CTL1 CTL1 75.700 110.10 ! acetic acid, PIP
OSLP CTL1 CTL2 75.700 110.10 ! acetic acid
OSLP CTL1 CTL3 75.700 110.10 ! acetic acid
OSLP CTL2 CTL1 75.700 110.10 ! acetic acid
OSLP CTL2 CTL2 75.700 110.10 ! acetic acid
OSLP CTL2 CTL3 75.700 110.10 ! acetic acid
HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92
HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92
HAL1 CTL1 OSL 60.0 109.5 ! phosphate
HAL2 CTL2 OSL 60.0 109.5 ! phosphate
HAL3 CTL3 OSL 60.0 109.5 ! phosphate
HAL1 CTL1 OSLP 60.0 109.5 ! phosphate
HAL2 CTL2 OSLP 60.0 109.5 ! phosphate
HAL3 CTL3 OSLP 60.0 109.5 ! phosphate
CTL1 OSL PL 20.0 120.0 35.0 2.33 ! phosphate, PIP
CTL2 OSL PL 20.0 120.0 35.0 2.33 ! phosphate
CTL3 OSL PL 20.0 120.0 35.0 2.33 ! phosphate
CTL1 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate, PIP
CTL2 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate
CTL3 OSLP PL 20.0 120.0 35.0 2.33 ! phosphate
HOL OHL PL 30.0 115.0 40.0 2.30 ! phosphate
OSL PL OSL 80.0 104.3 ! phosphate
OSL PL O2L 98.9 111.6 ! phosphate
OSL PL OHL 48.1 108.0 ! phosphate
OSLP PL OSLP 80.0 104.3 ! phosphate
OSLP PL O2L 98.9 111.6 ! phosphate
OSLP PL OHL 48.1 108.0 ! phosphate
O2L PL O2L 120.0 120.0 ! phosphate
O2L PL OHL 98.9 108.23 ! phosphate
NTL CTL2 HL 40.0 109.5 27. 2.13 ! tetramethylammonium
NTL CTL5 HL 40.0 109.5 27. 2.13 ! tetramethylammonium
HL CTL2 HL 24.0 109.50 28. 1.767 ! tetramethylammonium
HL CTL5 HL 24.0 109.50 28. 1.767 ! tetramethylammonium
CTL2 NTL CTL2 60.0 109.5 26. 2.466 ! tetraethylammonium, from CTL5 NTL CTL2
CTL5 NTL CTL2 60.0 109.5 26. 2.466 ! tetramethylammonium
CTL5 NTL CTL5 60.0 109.5 26. 2.466 ! tetramethylammonium
HL CTL2 CTL2 33.430 110.10 22.53 2.179 ! alkane
HL CTL2 CTL3 33.430 110.10 22.53 2.179 ! alkane
HAL1 CTL1 CTL1 34.500 110.10 22.53 2.179 ! alkane, 3/92
HAL1 CTL1 CTL2 34.500 110.10 22.53 2.179 ! alkane, 3/92
HAL1 CTL1 CTL3 34.500 110.10 22.53 2.179 ! alkane, 3/92
HAL2 CTL2 CTL1 26.500 110.10 22.53 2.179 ! alkane, 4/98
HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98
HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98
HAL3 CTL3 CTL1 33.430 110.10 22.53 2.179 ! alkane, 4/98
HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98
HAL3 CTL3 CTL3 37.500 110.10 22.53 2.179 ! alkane, 4/98
HBL CTL1 CCL 50.000 109.50 ! for POPS
HBL CTL1 CTL2 35.000 111.00 ! for POPS
NTL CTL2 CTL2 67.7 115.00 ! tetramethylammonium
NTL CTL2 CTL3 67.7 115.00 ! tetramethylammonium
HCL NH3L CTL2 33.0 109.50 4.00 2.056 ! ethanolamine
HCL NH3L CTL1 30.0 109.50 20.00 2.074 ! for POPS
HCL NH3L HCL 41.0 109.50 ! ethanolamine
NH3L CTL2 CTL2 67.7 110.00 ! ethanolamine
NH3L CTL2 HAL2 45.0 107.50 35.00 2.0836 ! ethanolamine
CTL1 CTL1 CTL1 53.350 111.00 8.00 2.561 ! alkane, 3/92
NH3L CTL1 CCL 43.7 110.00 ! for POPS
NH3L CTL1 CTL2 67.7 110.00 ! for POPS
NH3L CTL1 HBL 51.5 107.50 ! for POPS
CTL1 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol
CTL1 CTL1 CTL3 53.350 108.50 8.00 2.561 ! alkane, 3/92
CTL1 CTL2 CTL1 58.350 113.50 11.16 2.561 ! glycerol
CTL1 CTL2 CTL2 58.350 113.50 11.16 2.561 ! glycerol
CTL1 CTL2 CTL3 58.350 113.50 11.16 2.561 ! glycerol
CTL2 CTL1 CTL2 58.350 113.50 11.16 2.561 ! glycerol
CTL2 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol
CTL2 CTL2 CTL2 58.350 113.60 11.16 2.561 ! alkane, 3/92
CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92
CTL3 CTL1 CTL3 58.350 113.50 11.16 2.561 ! glycerol
HOL OHL CTL1 57.500 106.00 ! glycerol
HOL OHL CTL2 57.500 106.00 ! glycerol
HOL OHL CTL3 57.500 106.00 ! glycerol
OHL CTL1 CTL1 75.700 110.10 ! glycerol, PIP
OHL CTL1 CTL2 75.700 110.10 ! glycerol
OHL CTL2 CTL1 75.700 110.10 ! glycerol
OHL CTL2 CTL2 75.700 110.10 ! glycerol
OHL CTL2 CTL3 75.700 110.10 ! glycerol
OHL CTL1 HAL1 45.900 108.89 ! glycerol
OHL CTL2 HAL2 45.900 108.89 ! glycerol
OHL CTL3 HAL3 45.900 108.89 ! glycerol
O2L SL O2L 130.0 109.47 35.0 2.45 ! methylsulfate
O2L SL OSL 85.0 98.0 ! methylsulfate
CTL2 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate
CTL3 OSL SL 15.0 109.0 27.00 1.90 ! methylsulfate
CEL1 CEL1 CTL2 48.00 123.50 ! from 2-butene, yin,adm jr., 12/95
CEL1 CEL1 CTL3 48.00 123.50 ! 2-butene, yin,adm jr., 12/95
CEL2 CEL1 CTL2 48.00 126.00 ! 1-butene; from propene, yin,adm jr., 12/95
CEL2 CEL1 CTL3 47.00 125.20 ! propene, yin,adm jr., 12/95
HEL1 CEL1 CEL1 52.00 119.50 ! 2-butene, yin,adm jr., 12/95
HEL1 CEL1 CEL2 42.00 118.00 ! propene, yin,adm jr., 12/95
HEL1 CEL1 CTL2 40.00 116.00 ! 1-butene; from propene, yin,adm jr., 12/95
HEL1 CEL1 CTL3 22.00 117.00 ! propene, yin,adm jr., 12/95
HEL2 CEL2 CEL1 45.00 120.50 ! propene, yin,adm jr., 12/95
HEL2 CEL2 CEL2 55.50 120.50 ! ethene, yin,adm jr., 12/95
HEL2 CEL2 HEL2 19.00 119.00 ! propene, yin,adm jr., 12/95
CEL1 CTL2 CTL2 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95
CEL1 CTL2 CTL3 32.00 112.20 ! 1-butene; from propene, yin,adm jr., 12/95
HAL2 CTL2 CEL1 45.00 111.50 ! 1-butene; from propene, yin,adm jr., 12/95
HAL3 CTL3 CEL1 42.00 111.50 ! 2-butene, yin,adm jr., 12/95
CEL1 CTL2 CEL1 30.0 114.0 ! 1,4-dipentene, adm jr., 2/00
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
X CTL1 OHL X 0.14 3 0.00 ! glycerol
X CTL2 OHL X 0.14 3 0.00 ! glycerol
X CTL3 OHL X 0.14 3 0.00 ! glycerol
OCL CCL CTL1 NH3L 3.20 2 180.00 ! for POPS
OBL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
OBL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
OSL CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
OSL CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
OSLP CL CTL2 HAL2 0.00 6 180.00 ! acetic acid
OSLP CL CTL3 HAL3 0.00 6 180.00 ! acetic acid
OBL CL OSL CTL1 0.965 1 180.00 ! methyl acetate
OBL CL OSL CTL1 3.85 2 180.00 ! methyl acetate
OBL CL OSL CTL2 0.965 1 180.00 ! methyl acetate
OBL CL OSL CTL2 3.85 2 180.00 ! methyl acetate
OBL CL OSL CTL3 0.965 1 180.00 ! methyl acetate
OBL CL OSL CTL3 3.85 2 180.00 ! methyl acetate
X CL OSL X 2.05 2 180.00 ! methyl acetate
X CTL2 CL X 0.05 6 180.00 ! methyl acetate
X CTL3 CL X 0.05 6 180.00 ! methyl acetate
X CL OHL X 2.05 2 180.00 ! acetic acid
X CTL1 CCL X 0.05 6 180.00 ! for POPS
HAL2 CTL2 CL OHL 0.00 6 180.00
HAL3 CTL3 CL OHL 0.00 6 180.00
PL OSLP CTL2 CTL1 0.407 2 0.00 ! Phos-gly, 8/05
PL OSLP CTL2 CTL1 0.241 1 180.00 ! Phos-gly, 8/05
PL OSLP CTL2 CTL2 0.407 2 0.00 ! Phos-gly, 8/05
PL OSLP CTL2 CTL2 0.241 1 180.00 ! Phos-gly, 8/05
OSL PL OSL CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSL PL OSL CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSL PL OSL CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL OSLP CTL1 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL OSLP CTL1 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL OSLP CTL1 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP PL OSLP CTL2 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL OSLP CTL2 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL OSLP CTL2 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr.
O2L PL OSLP CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
O2L PL OSL CTL2 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL OSLP CTL3 1.20 1 180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL OSLP CTL3 0.10 2 180.00 ! phosphate, new NA, 4/98, adm jr.
OSLP PL OSLP CTL3 0.10 3 180.00 ! phosphate, new NA, 4/98, adm jr.
O2L PL OSLP CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP
O2L PL OSL CTL1 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr., PIP
O2L PL OSLP CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
O2L PL OSL CTL3 0.10 3 0.00 ! phosphate, new NA, 4/98, adm jr.
OHL PL OSL CTL1 0.95 2 0.00 ! terminal phosphate, PIP
OHL PL OSL CTL1 0.50 3 0.00 ! terminal phosphate, PIP
OHL PL OSL CTL2 0.95 2 0.00 ! terminal phosphate
OHL PL OSL CTL2 0.50 3 0.00 ! terminal phosphate
OHL PL OSL CTL3 0.95 2 0.00 ! terminal phosphate
OHL PL OSL CTL3 0.50 3 0.00 ! terminal phosphate
OHL PL OSLP CTL2 0.95 2 0.00 ! terminal phosphate
OHL PL OSLP CTL2 0.50 3 0.00 ! terminal phosphate
OHL PL OSLP CTL3 0.95 2 0.00 ! terminal phosphate
OHL PL OSLP CTL3 0.50 3 0.00 ! terminal phosphate
X OHL PL X 0.30 3 0.00 ! terminal phosphate
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

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* Toplogy and parameter information for water and ions.
read rtf card append
* Topology for water and ions
*
31 1
MASS 1 HT 1.00800 H ! TIPS3P WATER HYDROGEN
MASS 2 HX 1.00800 H ! hydroxide hydrogen
MASS 3 OT 15.99940 O ! TIPS3P WATER OXYGEN
MASS 4 OX 15.99940 O ! hydroxide oxygen
MASS 5 LIT 6.94100 LI ! Lithium ion
MASS 6 SOD 22.98977 NA ! Sodium Ion
MASS 7 MG 24.30500 MG ! Magnesium Ion
MASS 8 POT 39.09830 K ! Potassium Ion
MASS 9 CAL 40.08000 CA ! Calcium Ion
MASS 10 RUB 85.46780 RB ! Rubidium Ion
MASS 11 CES 132.90545 CS ! Cesium Ion
MASS 12 BAR 137.32700 BA ! Barium Ion
MASS 13 ZN 65.37000 ZN ! zinc (II) cation
MASS 14 CAD 112.41100 CD ! cadmium (II) cation
MASS 15 CLA 35.45000 CL ! Chloride Ion
default first none last none
RESI TIP3 0.000 ! tip3p water model, generate using noangle nodihedral
GROUP
ATOM OH2 OT -0.834
ATOM H1 HT 0.417
ATOM H2 HT 0.417
BOND OH2 H1 OH2 H2 H1 H2 ! the last bond is needed for shake
ANGLE H1 OH2 H2 ! required
DONOR H1 OH2
DONOR H2 OH2
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE
RESI TP3M 0.000 ! "mmff" water model, as an analog of tip3p
GROUP
ATOM OH2 OT -0.834 ! these charges are replaced by the mmff setup
ATOM H1 HT 0.417 ! these charges are replaced by the mmff setup
ATOM H2 HT 0.417 ! these charges are replaced by the mmff setup
BOND OH2 H1 OH2 H2 ! omits the H1-H2 bond, which is needed for shake with tip3p
ANGLE H1 OH2 H2 ! required
DONOR H1 OH2
DONOR H2 OH2
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE
RESI OH -1.00 ! hydroxide ion by adm.jr.
GROUP
ATOM O1 OX -1.32
ATOM H1 HX 0.32
BOND O1 H1
DONOR H1 O1
ACCEPTOR O1
! Ion parameters from Benoit Roux and Coworkers
! As of 8/10 new NBFIX terms required
!
RESI LIT 1.00 ! Lithium Ion
GROUP
ATOM LIT LIT 1.00
PATCHING FIRST NONE LAST NONE
RESI SOD 1.00 ! Sodium Ion
GROUP
ATOM SOD SOD 1.00
PATCHING FIRST NONE LAST NONE
RESI MG 2.00 ! Magnesium Ion
GROUP
ATOM MG MG 2.00
PATCHING FIRST NONE LAST NONE
RESI POT 1.00 ! Potassium Ion
GROUP
ATOM POT POT 1.00
PATCHING FIRST NONE LAST NONE
RESI CAL 2.00 ! Calcium Ion
GROUP
ATOM CAL CAL 2.00
PATCHING FIRST NONE LAST NONE
RESI RUB 1.00 ! Rubidium Ion
GROUP
ATOM RUB RUB 1.00
PATCHING FIRST NONE LAST NONE
RESI CES 1.00 ! Cesium Ion
GROUP
ATOM CES CES 1.00
PATCHING FIRST NONE LAST NONE
RESI BAR 2.00 ! Barium Ion
GROUP
ATOM BAR BAR 2.00
PATCHING FIRST NONE LAST NONE
RESI ZN2 2.00 ! Zinc (II) cation, Roland Stote
GROUP
ATOM ZN ZN 2.00
PATCHING FIRST NONE LAST NONE
RESI CD2 2.00 ! Cadmium (II) cation
GROUP
ATOM CD CAD 2.00
PATCHING FIRST NONE LAST NONE
RESI CLA -1.00 ! Chloride Ion
GROUP
ATOM CLA CLA -1.00
PATCHING FIRST NONE LAST NONE
END
read para card flex append
* Parameters for water and ions
*
ATOMS
MASS 1 HT 1.00800 ! TIPS3P WATER HYDROGEN
MASS 2 HX 1.00800 ! hydroxide hydrogen
MASS 3 OT 15.99940 ! TIPS3P WATER OXYGEN
MASS 4 OX 15.99940 ! hydroxide oxygen
MASS 5 LIT 6.94100 ! Lithium ion
MASS 6 SOD 22.98977 ! Sodium Ion
MASS 7 MG 24.30500 ! Magnesium Ion
MASS 8 POT 39.09830 ! Potassium Ion
MASS 9 CAL 40.08000 ! Calcium Ion
MASS 10 RUB 85.46780 ! Rubidium Ion
MASS 11 CES 132.90545 ! Cesium Ion
MASS 12 BAR 137.32700 ! Barium Ion
MASS 13 ZN 65.37000 ! zinc (II) cation
MASS 14 CAD 112.41100 ! cadmium (II) cation
MASS 15 CLA 35.45000 ! Chloride Ion
BONDS
!
!V(bond) = Kb(b - b0)**2
!
!Kb: kcal/mole/A**2
!b0: A
!
!atom type Kb b0
!
HT HT 0.0 1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM)
HT OT 450.0 0.9572 ! from TIPS3P geometry
OX HX 545.0 0.9700 ! hydroxide ion
ANGLES
!
!V(angle) = Ktheta(Theta - Theta0)**2
!
!V(Urey-Bradley) = Kub(S - S0)**2
!
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!
!atom types Ktheta Theta0 Kub S0
!
HT OT HT 55.0 104.52 ! FROM TIPS3P GEOMETRY
DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
!
!
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
!
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
!TIP3P LJ parameters
HT 0.0 -0.046 0.2245
OT 0.0 -0.1521 1.7682
!for hydroxide
OX 0.000000 -0.120000 1.700000 ! ALLOW POL ION
! JG 8/27/89
HX 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC
! same as TIP3P hydrogen, adm jr., 7/20/89
!ions
LIT 0.0 -0.00233 1.2975 ! Lithium
! From S Noskov, target ddG(Li-Na) was 23-26.0 kcal/mol (see JPC B, Lamoureux&Roux,2006)
SOD 0.0 -0.0469 1.41075 ! new CHARMM Sodium
! ddG of -18.6 kcal/mol with K+ from S. Noskov
MG 0.0 -0.0150 1.18500 ! Magnesium
! B. Roux dA = -441.65
POT 0.0 -0.0870 1.76375 ! Potassium
! D. Beglovd and B. Roux, dA=-82.36+2.8 = -79.56 kca/mol
CAL 0.0 -0.120 1.367 ! Calcium
! S. Marchand and B. Roux, dA = -384.8 kcal/mol
RUB 0.0000 -0.15 1.90 ! Rubidium
! delta A with respect to POT is +6.0 kcal/mol in bulk water
CES 0.0 -0.1900 2.100 ! Cesium
! delta A with respect to POT is +12.0 kcal/mol
BAR 0.0 -0.150 1.890 ! Barium
! B. Roux, dA = dA[calcium] + 64.2 kcal/mol
ZN 0.000000 -0.250000 1.090000 ! Zinc
! RHS March 18, 1990
CAD 0.000000 -0.120000 1.357000 ! Cadmium
! S. Marchand and B. Roux, from delta delta G
CLA 0.0 -0.150 2.27 ! Chloride
! D. Beglovd and B. Roux, dA=-83.87+4.46 = -79.40 kcal/mol
NBFIX
! Emin Rmin
! (kcal/mol) (A)
SOD CLA -0.083875 3.731 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189
POT CLA -0.114236 4.081 ! From osmotic pressure calibration, J. Phys.Chem.Lett. 1:183-189
!new SOD NBFIX values
SOD OC -0.07502 3.23 ! osmotic P; carboxylate =O
SOD OS -0.07502 3.13 ! POPC optim.; ester =O
END