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par_all36_lipid.prm

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  1. *  \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File ///////
    2. 

  2. *  All comments and questions should be submitted to the
    3. 

  3. *  parameter forum at the CHARMM website: www.charmm.org
    4. 

  4. *
    5. 

  5. 

  6. !references
    7. 

  7. !
    8. 

  8. !Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
    9. 

  9. !W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
    10. 

  10. !Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
    11. 

  11. !the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
    12. 

  12. !Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
    13. 

  13. !
    14. 

  14. ! PUFA Modifications
    15. 

  15. !Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
    16. 

  16. !the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
    17. 

  17. !2012 ASAP http://dx.doi.org/10.1021/jp304056p
    18. 

  18. 

  19. ATOMS
    20. 

  20. MASS  -1  HL         1.00800 ! polar H (equivalent to protein H)
    21. 

  21. MASS  -1  HCL        1.00800 ! charged H for PE (equivalent to protein HC)
    22. 

  22. MASS  -1  HOL        1.00800 ! Nucleic acid phosphate hydroxyl proton
    23. 

  23. MASS  -1  HAL1       1.00800 ! alphatic proton
    24. 

  24. MASS  -1  HAL2       1.00800 ! alphatic proton
    25. 

  25. MASS  -1  HAL3       1.00800 ! alphatic proton
    26. 

  26. MASS  -1  HEL1       1.00800 ! for alkene; RHC=CR
    27. 

  27. MASS  -1  HEL2       1.00800 ! for alkene; H2C=CR
    28. 

  28. MASS  -1  HBL        1.00800 ! POPS SER backbone H
    29. 

  29. MASS  -1  CL        12.01100 ! carbonyl C (acetic acid/methyl acetate)
    30. 

  30. MASS  -1  CTL1      12.01100 ! sp3 carbon with 1 H  (-CH1-)
    31. 

  31. MASS  -1  CTL2      12.01100 ! carbon of methylene group (-CH2-)
    32. 

  32. MASS  -1  CTL3      12.01100 ! carbon of methyl group (-CH3)
    33. 

  33. MASS  -1  CTL5      12.01100 ! carbon of methyl group (-CH3) for tetramethylammonium
    34. 

  34. MASS  -1  CEL1      12.01100 ! for alkene; RHC=CR
    35. 

  35. MASS  -1  CEL2      12.01100 ! for alkene; H2C=CR
    36. 

  36. MASS  -1  CCL       12.01100 ! for POPS
    37. 

  37. MASS  -1  NTL       14.00700 ! ammonium nitrogen
    38. 

  38. MASS  -1  NH3L      14.00700 ! nitrogen phosphatidylethanolamine
    39. 

  39. MASS  -1  OBL       15.99940 ! acetic acid carboxyl oxygen (e. to protein OB)
    40. 

  40. MASS  -1  OCL       15.99940 ! acetate oxygen
    41. 

  41. MASS  -1  OSL       15.99940 ! ester oxygen
    42. 

  42. MASS  -1  O2L       15.99940 ! Nucleic acid =O in phosphate or sulfate
    43. 

  43. MASS  -1  OHL       15.99940 ! Nucleic acid phosphate hydroxyl oxygen
    44. 

  44. MASS  -1  OSLP      15.99940 ! Phosphate oxygen, to avoid conflict with methylacetate type O
    45. 

  45. MASS  -1  PL        30.97400 ! phosphorus
    46. 

  46. MASS  -1  SL        32.06000 ! Sulfate sulfur
    47. 

  47. MASS  -1  CRL1      12.01100 ! sp3 carbon with 1 H on a ring  (-CH1-) for sterols
    48. 

  48. MASS  -1  CRL2      12.01100 ! carbon of methylene group on a ring (-CH2-) for sterols
    49. 

  49. 

  50. BONDS
    51. 

  51. !
    52. 

  52. !V(bond) = Kb(b - b0)**2
    53. 

  53. !
    54. 

  54. !Kb: kcal/mole/A**2
    55. 

  55. !b0: A
    56. 

  56. !
    57. 

  57. !atom type Kb          b0
    58. 

  58. !
    59. 

  59. CTL3  CL    200.0       1.522   ! methyl acetate
    60. 

  60. CTL2  CL    200.0       1.522   ! methyl acetate
    61. 

  61. CTL1  CL    200.0       1.522   ! methyl acetate
    62. 

  62. CTL1  CCL   200.0       1.522   ! for POPS
    63. 

  63. OBL   CL    750.0       1.220   ! methyl acetate
    64. 

  64. OCL   CL    525.0       1.260   ! acetate, protein
    65. 

  65. OCL   CCL   525.0       1.260   ! for POPS
    66. 

  66. OSL   CL    150.0       1.334   ! methyl acetate
    67. 

  67. OSLP  CL    150.0       1.334   ! methyl acetate
    68. 

  68. OHL   CL    230.0       1.40    ! methyl acetate
    69. 

  69. HOL   OHL   545.0       0.960   ! acetic acid
    70. 

  70. CTL1  HAL1  309.00      1.111   ! alkanes, 3/92
    71. 

  71. CTL1  HBL   330.00      1.080   ! for POPS
    72. 

  72. CTL2  HAL2  309.00      1.111   ! alkanes, 4/98
    73. 

  73. CTL3  HAL3  322.00      1.111   ! alkanes, 4/98
    74. 

  74. CTL3  OSL   340.0       1.43    ! phosphate
    75. 

  75. CTL2  OSL   340.0       1.43    ! phosphate
    76. 

  76. CTL1  OSL   340.0       1.43    ! phosphate
    77. 

  77. CTL3  OSLP  340.0       1.43    !
    78. 

  78. CTL2  OSLP  340.0       1.43    !
    79. 

  79. CTL1  OSLP  340.0       1.43    !
    80. 

  80. OSL   PL    270.0       1.60    ! phosphate
    81. 

  81. OSLP  PL    270.0       1.60    !
    82. 

  82. O2L   PL    580.0       1.48    ! phosphate
    83. 

  83. OHL   PL    237.0       1.59    ! phosphate
    84. 

  84. NH3L  HCL   410.0       1.04    ! ethanolamine
    85. 

  85. NH3L  CTL1  200.0       1.48    ! for POPS
    86. 

  86. NH3L  CTL2  261.0       1.51    ! ethanolamine
    87. 

  87. NTL   CTL2  215.00      1.51    ! tetramethylammonium
    88. 

  88. NTL   CTL5  215.00      1.51    ! tetramethylammonium
    89. 

  89. CTL5  HL    300.00      1.08    ! tetramethylammonium
    90. 

  90. CTL2  HL    300.00      1.08    ! tetramethylammonium
    91. 

  91. CTL1  CTL1  222.500     1.500   ! alkanes, 3/92
    92. 

  92. CTL1  CTL2  222.500     1.538   ! alkanes, 3/92
    93. 

  93. CTL1  CTL3  222.500     1.538   ! alkanes, 3/92
    94. 

  94. CTL2  CTL2  222.500     1.530   ! alkanes, 3/92
    95. 

  95. CTL2  CTL3  222.500     1.528   ! alkanes, 3/92
    96. 

  96. CTL3  CTL3  222.500     1.530   ! alkanes, 3/92
    97. 

  97. OHL   CTL1  428.0       1.420   !  glycerol
    98. 

  98. OHL   CTL2  428.0       1.420   !  glycerol
    99. 

  99. OHL   CTL3  428.0       1.420   !  glycerol
    100. 

  100. SL    O2L   540.0       1.448   ! methylsulfate
    101. 

  101. SL    OSL   250.0       1.575   ! methylsulfate
    102. 

  102. CEL2  CEL2  510.000     1.330   ! ethene yin,adm jr., 12/95
    103. 

  103. HEL2  CEL2  365.000     1.100   ! propene; from ethene, yin,adm jr., 12/95
    104. 

  104. CEL1  CTL3  383.000     1.504   ! butene, yin,adm jr., 12/95
    105. 

  105. CEL1  CEL2  500.000     1.342   ! propene, yin,adm jr., 12/95
    106. 

  106. HEL1  CEL1  360.500     1.100   ! propene, yin,adm jr., 12/95
    107. 

  107. CEL1  CTL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
    108. 

  108. CEL1  CEL1  440.000     1.340   ! butene, yin,adm jr., 12/95
    109. 

  109. 

  110. ANGLES
    111. 

  111. !
    112. 

  112. !V(angle) = Ktheta(Theta - Theta0)**2
    113. 

  113. !
    114. 

  114. !V(Urey-Bradley) = Kub(S - S0)**2
    115. 

  115. !
    116. 

  116. !Ktheta: kcal/mole/rad**2
    117. 

  117. !Theta0: degrees
    118. 

  118. !Kub: kcal/mole/A**2 (Urey-Bradley)
    119. 

  119. !S0: A
    120. 

  120. !
    121. 

  121. !atom types     Ktheta    Theta0   Kub     S0
    122. 

  122. !
    123. 

  123. !
    124. 

  124. OBL  CL   CTL3    70.0     125.0     20.0   2.442  ! methyl acetate
    125. 

  125. OBL  CL   CTL2    70.0     125.0     20.0   2.442  ! methyl acetate
    126. 

  126. OBL  CL   CTL1    70.0     125.0     20.0   2.442  ! methyl acetate
    127. 

  127. OSL  CL   OBL     90.0     125.9    160.0   2.2576 ! acetic acid
    128. 

  128. CL   OSL  CTL1    40.0     109.6     30.0   2.2651 ! methyl acetate
    129. 

  129. CL   OSL  CTL2    40.0     109.6     30.0   2.2651 ! methyl acetate
    130. 

  130. CL   OSL  CTL3    40.0     109.6     30.0   2.2651 ! methyl acetate
    131. 

  131. HAL2 CTL2 CL      33.00    109.50   30.00   2.163  ! methyl acetate
    132. 

  132. HAL3 CTL3 CL      33.00    109.50   30.00   2.163  ! methyl acetate
    133. 

  133. CTL2 CTL2 CL      52.0     108.00   ! alkane
    134. 

  134. CTL2 CTL1 CCL     52.0     108.00   ! for POPS
    135. 

  135. CTL3 CTL2 CL      52.0     108.00   ! alkane
    136. 

  136. OSL  CL   CTL3    55.0     109.0    20.00   2.3260 ! methyl acetate
    137. 

  137. OSL  CL   CTL2    55.0     109.0    20.00   2.3260 ! methyl acetate
    138. 

  138. OSL  CL   CTL1    55.0     109.0    20.00   2.3260 ! methyl acetate
    139. 

  139. OHL  CL   OBL     50.0     123.0    210.0   2.2620 ! acetic acid
    140. 

  140. OCL  CL   CTL2    40.0     118.0     50.0   2.3880 ! acetate
    141. 

  141. OCL  CL   CTL3    40.0     118.0     50.0   2.3880 ! acetate
    142. 

  142. OCL  CL   OCL    100.0     124.0     70.0   2.2250 ! acetate
    143. 

  143. OCL  CCL  OCL    100.0     124.0     70.0   2.2250 ! for POPS
    144. 

  144. OCL  CCL  CTL1    40.0     118.0     50.0   2.3880 ! for POPS
    145. 

  145. OHL  CL   CTL3    55.0     110.50   ! acetic acid
    146. 

  146. OHL  CL   CTL2    55.0     110.50   ! acetic acid
    147. 

  147. HOL  OHL  CL     55.0      115.0    ! acetic acid
    148. 

  148. OSL  CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
    149. 

  149. OSL  CTL1 CTL2   75.700    110.10   ! acetic acid
    150. 

  150. OSL  CTL1 CTL3   75.700    110.10   ! acetic acid
    151. 

  151. OSL  CTL2 CTL1   75.700    110.10   ! acetic acid
    152. 

  152. OSL  CTL2 CTL2   75.700    110.10   ! acetic acid
    153. 

  153. OSL  CTL2 CTL3   75.700    110.10   ! acetic acid
    154. 

  154. OSLP CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
    155. 

  155. OSLP CTL1 CTL2   75.700    110.10   ! acetic acid
    156. 

  156. OSLP CTL1 CTL3   75.700    110.10   ! acetic acid
    157. 

  157. OSLP CTL2 CTL1   75.700    110.10   ! acetic acid
    158. 

  158. OSLP CTL2 CTL2   75.700    110.10   ! acetic acid
    159. 

  159. OSLP CTL2 CTL3   75.700    110.10   ! acetic acid
    160. 

  160. HAL2 CTL2 HAL2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
    161. 

  161. HAL3 CTL3 HAL3   35.500    108.40    5.40   1.80200 ! alkane, 3/92
    162. 

  162. HAL1 CTL1 OSL    60.0      109.5    ! phosphate
    163. 

  163. HAL2 CTL2 OSL    60.0      109.5    ! phosphate
    164. 

  164. HAL3 CTL3 OSL    60.0      109.5    ! phosphate
    165. 

  165. HAL1 CTL1 OSLP   60.0      109.5    ! phosphate
    166. 

  166. HAL2 CTL2 OSLP   60.0      109.5    ! phosphate
    167. 

  167. HAL3 CTL3 OSLP   60.0      109.5    ! phosphate
    168. 

  168. CTL1 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
    169. 

  169. CTL2 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
    170. 

  170. CTL3 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
    171. 

  171. CTL1 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
    172. 

  172. CTL2 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
    173. 

  173. CTL3 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
    174. 

  174. HOL  OHL  PL     30.0      115.0    40.0    2.30   ! phosphate
    175. 

  175. OSL  PL   OSL    80.0      104.3    ! phosphate
    176. 

  176. OSL  PL   O2L    98.9      111.6    ! phosphate
    177. 

  177. OSL  PL   OHL    48.1      108.0    ! phosphate
    178. 

  178. OSLP PL   OSLP   80.0      104.3    ! phosphate
    179. 

  179. OSLP PL   O2L    98.9      111.6    ! phosphate
    180. 

  180. OSLP PL   OHL    48.1      108.0    ! phosphate
    181. 

  181. O2L  PL   O2L   120.0      120.0    ! phosphate
    182. 

  182. O2L  PL   OHL    98.9      108.23   ! phosphate
    183. 

  183. NTL  CTL2 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
    184. 

  184. NTL  CTL5 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
    185. 

  185. HL   CTL2 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
    186. 

  186. HL   CTL5 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
    187. 

  187. CTL2 NTL  CTL2   60.0      109.5    26.     2.466  ! tetraethylammonium, from CTL5 NTL  CTL2
    188. 

  188. CTL5 NTL  CTL2   60.0      109.5    26.     2.466  ! tetramethylammonium
    189. 

  189. CTL5 NTL  CTL5   60.0      109.5    26.     2.466  ! tetramethylammonium
    190. 

  190. HL   CTL2 CTL2   33.430    110.10   22.53   2.179  ! alkane
    191. 

  191. HL   CTL2 CTL3   33.430    110.10   22.53   2.179  ! alkane
    192. 

  192. HAL1 CTL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
    193. 

  193. HAL1 CTL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
    194. 

  194. HAL1 CTL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
    195. 

  195. HAL2 CTL2 CTL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
    196. 

  196. HAL2 CTL2 CTL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
    197. 

  197. HAL2 CTL2 CTL3   34.600    110.10   22.53   2.179  ! alkane, 4/98
    198. 

  198. HAL3 CTL3 CTL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
    199. 

  199. HAL3 CTL3 CTL2   34.600    110.10   22.53   2.179  ! alkane, 4/98
    200. 

  200. HAL3 CTL3 CTL3   37.500    110.10   22.53   2.179  ! alkane, 4/98
    201. 

  201. HBL  CTL1 CCL    50.000    109.50   ! for POPS
    202. 

  202. HBL  CTL1 CTL2   35.000    111.00   ! for POPS
    203. 

  203. NTL  CTL2 CTL2   67.7      115.00   ! tetramethylammonium
    204. 

  204. NTL  CTL2 CTL3   67.7      115.00   ! tetramethylammonium
    205. 

  205. HCL  NH3L CTL2   33.0      109.50    4.00   2.056  ! ethanolamine
    206. 

  206. HCL  NH3L CTL1   30.0      109.50   20.00   2.074  ! for POPS
    207. 

  207. HCL  NH3L HCL    41.0      109.50   ! ethanolamine
    208. 

  208. NH3L CTL2 CTL2   67.7      110.00   ! ethanolamine
    209. 

  209. NH3L CTL2 HAL2   45.0      107.50   35.00   2.0836 ! ethanolamine
    210. 

  210. CTL1 CTL1 CTL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
    211. 

  211. NH3L CTL1 CCL    43.7      110.00   ! for POPS
    212. 

  212. NH3L CTL1 CTL2   67.7      110.00   ! for POPS
    213. 

  213. NH3L CTL1 HBL    51.5      107.50   ! for POPS
    214. 

  214. CTL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
    215. 

  215. CTL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
    216. 

  216. CTL1 CTL2 CTL1   58.350    113.50   11.16   2.561  ! glycerol
    217. 

  217. CTL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
    218. 

  218. CTL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
    219. 

  219. CTL2 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
    220. 

  220. CTL2 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
    221. 

  221. CTL2 CTL2 CTL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
    222. 

  222. CTL2 CTL2 CTL3   58.000    115.00    8.00   2.561  ! alkane, 3/92
    223. 

  223. CTL3 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
    224. 

  224. HOL  OHL  CTL1   57.500    106.00   ! glycerol
    225. 

  225. HOL  OHL  CTL2   57.500    106.00   ! glycerol
    226. 

  226. HOL  OHL  CTL3   57.500    106.00   ! glycerol
    227. 

  227. OHL  CTL1 CTL1   75.700    110.10   ! glycerol, PIP
    228. 

  228. OHL  CTL1 CTL2   75.700    110.10   ! glycerol
    229. 

  229. OHL  CTL2 CTL1   75.700    110.10   ! glycerol
    230. 

  230. OHL  CTL2 CTL2   75.700    110.10   ! glycerol
    231. 

  231. OHL  CTL2 CTL3   75.700    110.10   ! glycerol
    232. 

  232. OHL  CTL1 HAL1   45.900    108.89   ! glycerol
    233. 

  233. OHL  CTL2 HAL2   45.900    108.89   ! glycerol
    234. 

  234. OHL  CTL3 HAL3   45.900    108.89   ! glycerol
    235. 

  235. O2L  SL   O2L   130.0      109.47  35.0    2.45 ! methylsulfate
    236. 

  236. O2L  SL   OSL    85.0       98.0                ! methylsulfate
    237. 

  237. CTL2 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
    238. 

  238. CTL3 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
    239. 

  239. CEL1 CEL1 CTL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
    240. 

  240. CEL1 CEL1 CTL3   48.00     123.50   ! 2-butene, yin,adm jr., 12/95
    241. 

  241. CEL2 CEL1 CTL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
    242. 

  242. CEL2 CEL1 CTL3   47.00     125.20   ! propene, yin,adm jr., 12/95
    243. 

  243. HEL1 CEL1 CEL1   52.00     119.50   ! 2-butene, yin,adm jr., 12/95
    244. 

  244. HEL1 CEL1 CEL2   42.00     118.00   ! propene, yin,adm jr., 12/95
    245. 

  245. HEL1 CEL1 CTL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
    246. 

  246. HEL1 CEL1 CTL3   22.00     117.00   ! propene, yin,adm jr., 12/95
    247. 

  247. HEL2 CEL2 CEL1   45.00     120.50   ! propene, yin,adm jr., 12/95
    248. 

  248. HEL2 CEL2 CEL2   55.50     120.50   ! ethene, yin,adm jr., 12/95
    249. 

  249. HEL2 CEL2 HEL2   19.00     119.00   ! propene, yin,adm jr., 12/95
    250. 

  250. CEL1 CTL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
    251. 

  251. CEL1 CTL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
    252. 

  252. HAL2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
    253. 

  253. HAL3 CTL3 CEL1   42.00     111.50   ! 2-butene, yin,adm jr., 12/95
    254. 

  254. CEL1 CTL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
    255. 

  255.  
    256. 

  256. DIHEDRALS
    257. 

  257. !
    258. 

  258. !V(dihedral) = Kchi(1 + cos(n(chi) - delta))
    259. 

  259. !
    260. 

  260. !Kchi: kcal/mole
    261. 

  261. !n: multiplicity
    262. 

  262. !delta: degrees
    263. 

  263. !
    264. 

  264. !atom types             Kchi    n   delta
    265. 

  265. !
    266. 

  266. X    CTL1 OHL  X        0.14    3     0.00 ! glycerol
    267. 

  267. X    CTL2 OHL  X        0.14    3     0.00 ! glycerol
    268. 

  268. X    CTL3 OHL  X        0.14    3     0.00 ! glycerol
    269. 

  269. OCL  CCL  CTL1 NH3L     3.20    2   180.00 ! for POPS
    270. 

  270. OBL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
    271. 

  271. OBL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
    272. 

  272. OSL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
    273. 

  273. OSL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
    274. 

  274. OSLP CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
    275. 

  275. OSLP CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
    276. 

  276. OBL  CL   OSL  CTL1     0.965   1   180.00 ! methyl acetate
    277. 

  277. OBL  CL   OSL  CTL1     3.85    2   180.00 ! methyl acetate
    278. 

  278. OBL  CL   OSL  CTL2     0.965   1   180.00 ! methyl acetate
    279. 

  279. OBL  CL   OSL  CTL2     3.85    2   180.00 ! methyl acetate
    280. 

  280. OBL  CL   OSL  CTL3     0.965   1   180.00 ! methyl acetate
    281. 

  281. OBL  CL   OSL  CTL3     3.85    2   180.00 ! methyl acetate
    282. 

  282. X    CL   OSL  X        2.05    2   180.00 ! methyl acetate
    283. 

  283. X    CTL2 CL   X        0.05    6   180.00 ! methyl acetate
    284. 

  284. X    CTL3 CL   X        0.05    6   180.00 ! methyl acetate
    285. 

  285. X    CL   OHL  X        2.05    2   180.00 ! acetic acid
    286. 

  286. X    CTL1 CCL  X        0.05    6   180.00 ! for POPS
    287. 

  287. HAL2 CTL2 CL   OHL      0.00    6   180.00
    288. 

  288. HAL3 CTL3 CL   OHL      0.00    6   180.00
    289. 

  289. PL   OSLP CTL2 CTL1     0.407   2     0.00 ! Phos-gly, 8/05
    290. 

  290. PL   OSLP CTL2 CTL1     0.241   1   180.00 ! Phos-gly, 8/05
    291. 

  291. PL   OSLP CTL2 CTL2     0.407   2     0.00 ! Phos-gly, 8/05
    292. 

  292. PL   OSLP CTL2 CTL2     0.241   1   180.00 ! Phos-gly, 8/05
    293. 

  293. OSL  PL   OSL  CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    294. 

  294. OSL  PL   OSL  CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    295. 

  295. OSL  PL   OSL  CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    296. 

  296. OSLP PL   OSLP CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    297. 

  297. OSLP PL   OSLP CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    298. 

  298. OSLP PL   OSLP CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
    299. 

  299. OSLP PL   OSLP CTL2     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
    300. 

  300. OSLP PL   OSLP CTL2     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
    301. 

  301. OSLP PL   OSLP CTL2     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
    302. 

  302. O2L  PL   OSLP CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    303. 

  303. O2L  PL   OSL  CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    304. 

  304. OSLP PL   OSLP CTL3     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
    305. 

  305. OSLP PL   OSLP CTL3     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
    306. 

  306. OSLP PL   OSLP CTL3     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
    307. 

  307. O2L  PL   OSLP CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
    308. 

  308. O2L  PL   OSL  CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
    309. 

  309. O2L  PL   OSLP CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    310. 

  310. O2L  PL   OSL  CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    311. 

  311. OHL  PL   OSL  CTL1     0.95    2     0.00 ! terminal phosphate, PIP
    312. 

  312. OHL  PL   OSL  CTL1     0.50    3     0.00 ! terminal phosphate, PIP
    313. 

  313. OHL  PL   OSL  CTL2     0.95    2     0.00 ! terminal phosphate
    314. 

  314. OHL  PL   OSL  CTL2     0.50    3     0.00 ! terminal phosphate
    315. 

  315. OHL  PL   OSL  CTL3     0.95    2     0.00 ! terminal phosphate
    316. 

  316. OHL  PL   OSL  CTL3     0.50    3     0.00 ! terminal phosphate
    317. 

  317. OHL  PL   OSLP CTL2     0.95    2     0.00 ! terminal phosphate
    318. 

  318. OHL  PL   OSLP CTL2     0.50    3     0.00 ! terminal phosphate
    319. 

  319. OHL  PL   OSLP CTL3     0.95    2     0.00 ! terminal phosphate
    320. 

  320. OHL  PL   OSLP CTL3     0.50    3     0.00 ! terminal phosphate
    321. 

  321. X    OHL  PL   X        0.30    3     0.00 ! terminal phosphate
    322. 

  322. X    CTL1 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    323. 

  323. X    CTL2 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    324. 

  324. X    CTL3 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    325. 

  325. X    CTL1 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    326. 

  326. X    CTL2 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    327. 

  327. X    CTL3 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
    328. 

  328. CTL1 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
    329. 

  329. CTL1 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
    330. 

  330. CTL2 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
    331. 

  331. CTL2 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
    332. 

  332. CTL2 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
    333. 

  333. CTL2 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
    334. 

  334. CTL3 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
    335. 

  335. CTL3 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
    336. 

  336. CTL3 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
    337. 

  337. CTL3 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
    338. 

  338. CTL3 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
    339. 

  339. CTL3 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
    340. 

  340. CTL3 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
    341. 

  341. CTL3 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
    342. 

  342. CTL2 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
    343. 

  343. CTL2 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
    344. 

  344. CTL2 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
    345. 

  345. CTL2 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
    346. 

  346. OSL  CTL2 CTL1 OSL     -0.429   4    60.00 ! glycerol, 8/08
    347. 

  347. OSL  CTL2 CTL1 OSL      0.614   3     0.00 ! glycerol, 8/08 
    348. 

  348. OSL  CTL2 CTL1 OSL     -0.115   2    60.00 ! glycerol, 8/08 
    349. 

  349. OSL  CTL2 CTL1 OSL      0.703   1   180.00 ! glycerol, 8/08 
    350. 

  350. OSLP CTL2 CTL1 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
    351. 

  351. OSLP CTL2 CTL1 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
    352. 

  352. OSLP CTL2 CTL1 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
    353. 

  353. OSLP CTL2 CTL1 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
    354. 

  354. OSLP CTL2 CTL2 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
    355. 

  355. OSLP CTL2 CTL2 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
    356. 

  356. OSLP CTL2 CTL2 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
    357. 

  357. OSLP CTL2 CTL2 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
    358. 

  358. CTL3 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
    359. 

  359. CTL2 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
    360. 

  360. CTL3 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
    361. 

  361. CTL2 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
    362. 

  362. CL   OSL  CTL1 CTL2     0.000   4     0.00 ! glycerol, beta1 6/07
    363. 

  363. CL   OSL  CTL1 CTL2     0.150   3   180.00 ! glycerol, beta1 6/07
    364. 

  364. CL   OSL  CTL1 CTL2     1.453   2   180.00 ! glycerol, beta1 6/07
    365. 

  365. CL   OSL  CTL1 CTL2     0.837   1   180.00 ! glycerol, beta1 6/07
    366. 

  366. CL   OSL  CTL1 CTL3     0.000   4     0.00 ! glycerol, beta1 6/07
    367. 

  367. CL   OSL  CTL1 CTL3     0.150   3   180.00 ! glycerol, beta1 6/07
    368. 

  368. CL   OSL  CTL1 CTL3     1.453   2   180.00 ! glycerol, beta1 6/07
    369. 

  369. CL   OSL  CTL1 CTL3     0.837   1   180.00 ! glycerol, beta1 6/07
    370. 

  370. CL   OSL  CTL2 CTL1     0.267   3   180.00 ! glycerol, gamma1 6/07 
    371. 

  371. CL   OSL  CTL2 CTL1     0.173   2     0.00 ! glycerol, gamma1 6/07 
    372. 

  372. CL   OSL  CTL2 CTL1     0.781   1   180.00 ! glycerol, gamma1 6/07
    373. 

  373. X    CTL2 NTL  X        0.26    3     0.00 ! tetramethylammonium
    374. 

  374. X    CTL5 NTL  X        0.23    3     0.00 ! tetramethylammonium
    375. 

  375. X    CTL1 NH3L X        0.10    3     0.00 ! for POPS
    376. 

  376. X    CTL2 NH3L X        0.10    3     0.00 ! ethanolamine
    377. 

  377. NH3L CTL2 CTL2 OHL      0.7     1   180.00 ! ethanolamine
    378. 

  378. NH3L CTL2 CTL2 OSLP     0.7     1   180.00 ! ethanolamine
    379. 

  379. NTL  CTL2 CTL2 OHL      4.3     1   180.00 ! choline, 12/92
    380. 

  380. NTL  CTL2 CTL2 OHL     -0.4     3   180.00 ! choline, 12/92
    381. 

  381. NTL  CTL2 CTL2 OSLP     3.3     1   180.00 ! choline, 12/92
    382. 

  382. NTL  CTL2 CTL2 OSLP    -0.4     3   180.00 ! choline, 12/92
    383. 

  383. X    CTL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
    384. 

  384. X    CTL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
    385. 

  385. X    CTL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
    386. 

  386. X    CTL2 CTL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
    387. 

  387. X    CTL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
    388. 

  388. X    CTL3 CTL3 X        0.1525  3     0.00 ! alkane, 4/98, yin and mackerell
    389. 

  389. !alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data
    390. 

  390. CTL3 CTL2 CTL2 CTL3     0.060   2     0.00 ! alkane, 7/08, jbk
    391. 

  391. CTL3 CTL2 CTL2 CTL3     0.035   5     0.00 ! alkane, 7/08, jbk
    392. 

  392. CTL2 CTL2 CTL2 CTL3     0.162   2     0.00 ! alkane, 7/08, jbk
    393. 

  393. CTL2 CTL2 CTL2 CTL3     0.047   3   180.00 ! alkane, 7/08, jbk
    394. 

  394. CTL2 CTL2 CTL2 CTL3     0.105   4     0.00 ! alkane, 7/08, jbk
    395. 

  395. CTL2 CTL2 CTL2 CTL3     0.177   5     0.00 ! alkane, 7/08, jbk
    396. 

  396. CTL2 CTL2 CTL2 CTL2     0.101   2     0.00 ! alkane, 7/08, jbk
    397. 

  397. CTL2 CTL2 CTL2 CTL2     0.142   3   180.00 ! alkane, 7/08, jbk
    398. 

  398. CTL2 CTL2 CTL2 CTL2     0.074   4     0.00 ! alkane, 7/08, jbk
    399. 

  399. CTL2 CTL2 CTL2 CTL2     0.097   5     0.00 ! alkane, 7/08, jbk
    400. 

  400. HAL3 CTL3 OSL  SL       0.00    3     0.00 ! methylsulfate
    401. 

  401. CTL2 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
    402. 

  402. CTL3 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
    403. 

  403. HEL1 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
    404. 

  404. CTL3 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
    405. 

  405. X    CEL1 CEL1 X        0.4500  1   180.00 ! 2-butene, adm jr., 4/04
    406. 

  406. X    CEL1 CEL1 X        8.5000  2   180.00 !
    407. 

  407. X    CEL2 CEL2 X        4.9000  2   180.00 ! ethene, yin,adm jr., 12/95
    408. 

  408. CTL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
    409. 

  409. CTL3 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
    410. 

  410. HEL1 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
    411. 

  411. !alkene update, 2004,2009
    412. 

  412. CEL1 CEL1 CTL2 HAL2     0.3000  3   180.00 !2-butene, adm jr., 4/04
    413. 

  413. CEL1 CEL1 CTL3 HAL3     0.3000  3   180.00 !2-butene, adm jr., 4/04
    414. 

  414. !CEL1 CEL1 CTL2 CTL3     0.9000  1   180.00 !2-pentene and 3-heptene
    415. 

  415. !CEL1 CEL1 CTL2 CTL3     0.2000  2   180.00 !2-pentene and 3-heptene
    416. 

  416. CEL1 CEL1 CTL2 CTL3     0.9100  1    180.0 !2-hexene, adm jr., 11/09, end fix jbk
    417. 

  417. CEL1 CEL1 CTL2 CTL3     0.1800  2    180.0 !2-hexene, adm jr., 11/09
    418. 

  418. CEL1 CEL1 CTL2 CTL3     0.1700  3    180.0 !2-hexene, adm jr., 11/09
    419. 

  419. CEL1 CEL1 CTL2 CTL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09
    420. 

  420. CEL1 CEL1 CTL2 CTL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09
    421. 

  421. CEL1 CEL1 CTL2 CTL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09
    422. 

  422. CEL1 CTL2 CTL2 CL       0.1400  1    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
    423. 

  423. CEL1 CTL2 CTL2 CL       0.1700  2      0.0 !2-hexene, adm jr., 11/09, add jbk for DHA
    424. 

  424. CEL1 CTL2 CTL2 CL       0.0500  3    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
    425. 

  425. CEL1 CTL2 CTL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09
    426. 

  426. CEL1 CTL2 CTL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09
    427. 

  427. CEL1 CTL2 CTL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09
    428. 

  428. CEL1 CTL2 CTL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09
    429. 

  429. CEL1 CTL2 CTL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09
    430. 

  430. CEL1 CTL2 CTL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09
    431. 

  431. CEL2 CEL1 CTL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
    432. 

  432. CEL2 CEL1 CTL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
    433. 

  433. CEL2 CEL1 CTL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
    434. 

  434. CEL2 CEL1 CTL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
    435. 

  435. CEL2 CEL1 CTL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
    436. 

  436. CEL2 CEL1 CTL3 HAL3     0.0500  3   180.00 ! propene, yin,adm jr., 12/95
    437. 

  437. HEL1 CEL1 CTL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
    438. 

  438. HEL1 CEL1 CTL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
    439. 

  439. HEL1 CEL1 CTL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
    440. 

  440. HEL1 CEL1 CTL3 HAL3     0.0000  3     0.00 ! butene, adm jr., 2/00 update
    441. 

  441. ! 1,4-dipentene, adm jr., 2/00
    442. 

  442. CEL2 CEL1 CTL2 CEL1     1.200   1   180.00 !1,4-dipentene
    443. 

  443. CEL2 CEL1 CTL2 CEL1     0.400   2   180.00 !1,4-dipentene
    444. 

  444. CEL2 CEL1 CTL2 CEL1     1.300   3   180.00 !1,4-dipentene
    445. 

  445. CEL1 CTL2 CEL1 HEL1     0.000   2     0.00 !1,4-dipentene
    446. 

  446. CEL1 CTL2 CEL1 HEL1     0.000   3     0.00 !1,4-dipentene
    447. 

  447. ! 2,5-diheptene, jbk., 9/2010
    448. 

  448. ! for CIS double bonds in polyunsaturated lipids (default)
    449. 

  449. CEL1 CEL1 CTL2 CEL1     0.850   1   180.00 !2,5-diheptane
    450. 

  450. CEL1 CEL1 CTL2 CEL1     0.300   2   180.00 !2,5-diheptane
    451. 

  451. CEL1 CEL1 CTL2 CEL1     0.260   3     0.00 !2,5-diheptane
    452. 

  452. CEL1 CEL1 CTL2 CEL1     0.096   4     0.00 !2,5-diheptane
    453. 

  453. ! for TRANS double bonds in polyunsaturated lipids
    454. 

  454. ! uncomment following 4 lines and comment previous 4 lines to use
    455. 

  455. !CEL1 CEL1 CTL2 CEL1     1.200   1   180.00 !2,5-diheptane
    456. 

  456. !CEL1 CEL1 CTL2 CEL1     0.200   2   180.00 !2,5-diheptane
    457. 

  457. !CEL1 CEL1 CTL2 CEL1     1.200   3   180.00 !2,5-diheptane
    458. 

  458. !CEL1 CEL1 CTL2 CEL1     0.100   4   180.00 !2,5-diheptane
    459. 

  459. 

  460. !
    461. 

  461. IMPROPER
    462. 

  462. !
    463. 

  463. !V(improper) = Kpsi(psi - psi0)**2
    464. 

  464. !
    465. 

  465. !Kpsi: kcal/mole/rad**2
    466. 

  466. !psi0: degrees
    467. 

  467. !note that the second column of numbers (0) is ignored
    468. 

  468. !
    469. 

  469. !atom types           Kpsi                   psi0
    470. 

  470. !
    471. 

  471. OBL  X    X    CL         100.00    0     0.00 ! acetic acid
    472. 

  472. HEL2 HEL2 CEL2 CEL2         3.00    0     0.00 ! ethene, yin,adm jr., 12/95
    473. 

  473. OCL  X    X    CL          96.00    0     0.00 ! acetate
    474. 

  474. OCL  X    X    CCL         96.00    0     0.00 ! for POPS
    475. 

  475. 

  476. 

  477. NONBONDED nbxmod  5 atom cdiel fshift vatom vdistance vfswitch -
    478. 

  478. cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
    479. 

  479. !
    480. 

  480. !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
    481. 

  481. !
    482. 

  482. !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
    483. 

  483. !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
    484. 

  484. !
    485. 

  485. !atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
    486. 

  486. !
    487. 

  487. HOL      0.0       -0.046     0.2245
    488. 

  488. HAL1     0.0       -0.022     1.3200 ! alkane, 3/92
    489. 

  489. HAL2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
    490. 

  490. HAL3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
    491. 

  491. HBL      0.0       -0.022     1.3200 ! for POPS
    492. 

  492. HCL      0.0       -0.046     0.2245 ! ethanolamine
    493. 

  493. HL       0.0       -0.046     0.7    ! polar H on NC4+
    494. 

  494. HEL1     0.0       -0.031     1.25   ! alkene, yin,adm jr., 12/95
    495. 

  495. HEL2     0.0       -0.026     1.26   ! alkene, yin,adm jr., 12/95
    496. 

  496. !
    497. 

  497. CL       0.0       -0.0700    2.00   ! methyl acetate update             
    498. 

  498. CCL      0.0       -0.0700    2.00   ! for POPS
    499. 

  499. CTL1     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92
    500. 

  500. CTL2     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
    501. 

  501. CTL3     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
    502. 

  502. CTL5     0.0       -0.0800    2.06  0.0 -0.01 1.9 ! old CTL3
    503. 

  503.                                                   ! maintained for tetramethylammonium
    504. 

  504. CEL1     0.0       -0.068     2.09   ! alkene, yin,adm jr., 12/95
    505. 

  505. CEL2     0.0       -0.064     2.08   ! alkene, yin,adm jr., 12/95
    506. 

  506. CRL1     0.0       -0.0360    2.010 0.0 -0.01 1.9 ! CGAFF, jbk add for cholesterol
    507. 

  507. CRL2     0.0       -0.0600    2.020 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv (jbk add)
    508. 

  508. 

  509. !
    510. 

  510. OBL      0.0       -0.12      1.70  0.0 -0.12 1.4
    511. 

  511. OCL      0.0       -0.12      1.70
    512. 

  512. O2L      0.0       -0.12      1.70
    513. 

  513. OHL      0.0       -0.1521    1.77
    514. 

  514. OSL      0.0       -0.1000    1.6500 !viv dec06 ether parameter
    515. 

  515. OSLP     0.0       -0.1000    1.6500 !viv dec06 ether parameter
    516. 

  516. !
    517. 

  517. NH3L     0.0       -0.20      1.85  ! ethanolamine
    518. 

  518. NTL      0.0       -0.20      1.85  ! as all other nitogens
    519. 

  519. !
    520. 

  520. SL       0.0       -0.47      2.1   ! methylsulfate
    521. 

  521. PL       0.0       -0.585     2.15  ! ADM Jr.
    522. 

  522. 

  523. NBFIX
    524. 

  524. !               Emin        Rmin
    525. 

  525. !            (kcal/mol)     (A)
    526. 

  526. !
    527. 

  527. 

  528. HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
    529. 

  529.                  ! READ PARAM APPEND CARD
    530. 

  530.                  ! to append hbond parameters from the file: par_hbond.inp
    531. 

  531. 

  532. END
    533.