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SCOTTxRT

par creadoa mano

SCOTTxRT
Aug 30th, 2019
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  1. !=============================================================
  2. !
  3. ! Parameter file generated by the Force Field ToolKit (ffTK)
  4. !
  5. ! For additional information, see:
  6. ! http://www.ks.uiuc.edu/Research/vmd/plugins/fftk
  7. ! http://www.ks.uiuc.edu/Research/fftk
  8. !
  9. ! Authors:
  10. ! Christopher G. Mayne
  11. ! Beckman Institute for Advanced Science and Technology
  12. ! University of Illinois, Urbana-Champaign
  13. ! http://www.ks.uiuc.edu/~mayne
  14. ! [email protected]
  15. !
  16. ! James C. Gumbart
  17. ! Georgia Institute of Technology
  18. ! http://simbac.gatech.edu
  19. ! gumbart_physics.gatech.edu
  20. !
  21. ! If you use parameters developed using ffTK, please cite:
  22. ! C.G. Mayne, J. Saam, K. Schulten, E. Tajkhorshid, J.C. Gumbart. J. Comput. Chem. 2013, 34, 2757-2770.
  23. !
  24. !=============================================================
  25.  
  26. BONDS
  27. !V(bond) = Kb(b - b0)**2
  28. !
  29. !Kb: kcal/mole/A**2
  30. !b0: A
  31. !
  32. !atom type Kb b0
  33. !
  34. CG2O4 CG3RC1 189.000 1.560 ! ! ald , from CG2O4 CG3C41, penalty= 44
  35. CG2O5 CG3C51 330.000 1.500 ! ! ald , from CG2O5 CG321, penalty= 65
  36. CG331 CG301 0.000 0.000 !
  37. CG331 HGA3 0.000 0.000 !
  38. CG301 CG2DC1 0.000 0.000 !
  39. CG301 CG311 0.000 0.000 !
  40. CG301 CG321 0.000 0.000 !
  41. CG321 CG321 0.000 0.000 !
  42. CG321 HGA2 0.000 0.000 !
  43. CG321 CG2O5 0.000 0.000 !
  44. CG2O5 OG2D3 0.000 0.000 !
  45. CG2O5 CG2DC1 0.000 0.000 !
  46. CG2DC1 CG2DC1 0.000 0.000 !
  47. CG2DC1 HGA4 0.000 0.000 !
  48. CG2DC1 CG321 0.000 0.000 !
  49. CG321 CG311 0.000 0.000 !
  50. CG311 HGA1 0.000 0.000 !
  51. CG311 CG311 0.000 0.000 !
  52. CG311 CG3RC1 0.000 0.000 !
  53. CG3RC1 HGA1 0.000 0.000 !
  54. CG3RC1 CG3RC1 0.000 0.000 !
  55. CG3RC1 CG3C52 0.000 0.000 !
  56. CG3C52 CG3C52 0.000 0.000 !
  57. CG3C52 HGA2 0.000 0.000 !
  58. CG3C51 HGA1 0.000 0.000 !
  59. CG3C51 CG3RC1 0.000 0.000 !
  60. CG321 OG311 0.000 0.000 !
  61. OG311 HGP1 0.000 0.000 !
  62. CG3RC1 CG321 0.000 0.000 !
  63. CG2O4 OG2D1 0.000 0.000 !
  64. CG2O4 HGR52 0.000 0.000 !
  65. CG311 OG311 0.000 0.000 !
  66. CG3C52 CG3C51 0.000 0.000 !
  67.  
  68.  
  69.  
  70.  
  71. ANGLES
  72. !
  73. !V(angle) = Ktheta(Theta - Theta0)**2
  74. !
  75. !V(Urey-Bradley) = Kub(S - S0)**2
  76. !
  77. !Ktheta: kcal/mole/rad**2
  78. !Theta0: degrees
  79. !Kub: kcal/mole/A**2 (Urey-Bradley)
  80. !S0: A
  81. !
  82. !atom types Ktheta Theta0 Kub S0
  83. !
  84. !
  85. CG2DC1 CG2DC1 CG2O5 60.000 120.000 ! ! ald , from CG2DC1 CG2DC1 CG2O4, penalty= 0.5
  86. CG301 CG2DC1 CG321 48.000 123.500 ! ! ald , from CG321 CG2DC2 CG331, penalty= 2.7
  87. CG3RC1 CG2O4 OG2D1 70.000 134.000 ! ! ald , from CG3C41 CG2O4 OG2D1, penalty= 10.3
  88. CG3RC1 CG2O4 HGR52 65.000 116.000 ! ! ald , from CG321 CG2O4 HGR52, penalty= 13.8
  89. CG2DC1 CG2O5 CG321 35.000 116.000 ! ! ald , from CG2DC1 CG2O5 CG331, penalty= 0.9
  90. CG321 CG2O5 CG3C51 35.000 115.600 ! ! ald , from CG321 CG2O5 CG321, penalty= 10
  91. CG3C51 CG2O5 OG2D3 75.000 122.200 ! ! ald , from CG321 CG2O5 OG2D3, penalty= 10
  92. CG2DC1 CG301 CG311 32.000 112.200 ! ! ald , from CG2D1 CG301 CG311, penalty= 0.5
  93. CG2O5 CG321 OG311 112.000 111.000 ! ! ald , from CG2O5 CG311 OG311, penalty= 4
  94. CG311 CG321 CG3RC1 53.350 111.000 8.00 2.5610 ! ! ald , from CG321 CG321 CG3RC1, penalty= 0.6
  95. CG2O5 CG3C51 CG3C52 52.000 112.300 ! ! ald , from CG2O1 CG3C51 CG3C52, penalty= 3
  96. CG2O5 CG3C51 CG3RC1 52.000 112.300 ! ! ald , from CG2O1 CG3C51 CG3C52, penalty= 4.1
  97. CG2O5 CG3C51 HGA1 50.000 112.000 ! ! ald , from CG2O1 CG3C51 HGA1, penalty= 3
  98. CG2O4 CG3RC1 CG321 50.000 106.000 ! ! ald , from CG2O1 CG3C53 NG3P2, penalty= 68.5
  99. CG2O4 CG3RC1 CG3C51 52.000 112.300 ! ! ald , from CG2O1 CG3C51 CG3C52, penalty= 19.4
  100. CG2O4 CG3RC1 CG3RC1 70.000 113.700 ! ! ald , from CG3RC1 CG3RC1 NG2R61, penalty= 48
  101. CG301 CG331 HGA3 0.000 0.000 !
  102. HGA3 CG331 HGA3 0.000 0.000 !
  103. CG331 CG301 CG2DC1 0.000 0.000 !
  104. CG331 CG301 CG311 0.000 0.000 !
  105. CG331 CG301 CG321 0.000 0.000 !
  106. CG321 CG301 CG2DC1 0.000 0.000 !
  107. CG321 CG301 CG311 0.000 0.000 !
  108. CG301 CG321 CG321 0.000 0.000 !
  109. CG301 CG321 HGA2 0.000 0.000 !
  110. CG321 CG321 HGA2 0.000 0.000 !
  111. HGA2 CG321 HGA2 0.000 0.000 !
  112. CG321 CG321 CG2O5 0.000 0.000 !
  113. CG2O5 CG321 HGA2 0.000 0.000 !
  114. CG321 CG2O5 OG2D3 0.000 0.000 !
  115. OG2D3 CG2O5 CG2DC1 0.000 0.000 !
  116. CG2O5 CG2DC1 HGA4 0.000 0.000 !
  117. CG2DC1 CG2DC1 HGA4 0.000 0.000 !
  118. CG301 CG2DC1 CG2DC1 0.000 0.000 !
  119. CG2DC1 CG2DC1 CG321 0.000 0.000 !
  120. CG2DC1 CG321 CG321 0.000 0.000 !
  121. CG2DC1 CG321 HGA2 0.000 0.000 !
  122. CG321 CG321 CG311 0.000 0.000 !
  123. CG311 CG321 HGA2 0.000 0.000 !
  124. CG321 CG311 HGA1 0.000 0.000 !
  125. CG321 CG311 CG311 0.000 0.000 !
  126. CG321 CG311 CG3RC1 0.000 0.000 !
  127. HGA1 CG311 CG311 0.000 0.000 !
  128. HGA1 CG311 CG3RC1 0.000 0.000 !
  129. CG3RC1 CG311 CG311 0.000 0.000 !
  130. CG311 CG3RC1 HGA1 0.000 0.000 !
  131. CG311 CG3RC1 CG3RC1 0.000 0.000 !
  132. CG311 CG3RC1 CG3C52 0.000 0.000 !
  133. HGA1 CG3RC1 CG3RC1 0.000 0.000 !
  134. HGA1 CG3RC1 CG3C52 0.000 0.000 !
  135. CG3C52 CG3RC1 CG3RC1 0.000 0.000 !
  136. CG3RC1 CG3C52 CG3C52 0.000 0.000 !
  137. CG3RC1 CG3C52 HGA2 0.000 0.000 !
  138. CG3C52 CG3C52 HGA2 0.000 0.000 !
  139. HGA2 CG3C52 HGA2 0.000 0.000 !
  140. CG3C52 CG3C52 CG3C51 0.000 0.000 !
  141. CG3C51 CG3C52 HGA2 0.000 0.000 !
  142. CG3C52 CG3C51 HGA1 0.000 0.000 !
  143. CG3C52 CG3C51 CG3RC1 0.000 0.000 !
  144. HGA1 CG3C51 CG3RC1 0.000 0.000 !
  145. OG311 CG321 HGA2 0.000 0.000 !
  146. CG321 OG311 HGP1 0.000 0.000 !
  147. CG3RC1 CG3RC1 CG3C51 0.000 0.000 !
  148. CG3RC1 CG3RC1 CG321 0.000 0.000 !
  149. CG3C51 CG3RC1 CG321 0.000 0.000 !
  150. OG2D1 CG2O4 HGR52 0.000 0.000 !
  151. CG3RC1 CG321 HGA2 0.000 0.000 !
  152. CG321 CG311 OG311 0.000 0.000 !
  153. HGA1 CG311 OG311 0.000 0.000 !
  154. OG311 CG311 CG311 0.000 0.000 !
  155. CG311 OG311 HGP1 0.000 0.000 !
  156. CG301 CG311 CG311 0.000 0.000 !
  157. CG301 CG311 HGA1 0.000 0.000 !
  158. CG311 CG311 CG311 0.000 0.000 !
  159.  
  160.  
  161. DIHEDRALS
  162. !
  163. !V(dihedral) = Kchi(1 + cos(n(chi) - delta))
  164. !
  165. !Kchi: kcal/mole
  166. !n: multiplicity
  167. !delta: degrees
  168. !
  169. !atom types Kchi n delta
  170. !
  171. CG321 CG2DC1 CG301 CG331 0.1900 3 0.00 !
  172. CG2O5 CG3C51 CG3C52 CG3C52 0.1400 3 0.00 !
  173. CG301 CG2DC1 CG2DC1 HGA4 5.2000 2 180.00 !
  174. OG2D3 CG2O5 CG321 OG311 0.0000 2 0.00 !
  175. CG2O5 CG321 OG311 HGP1 0.3500 1 0.00 !
  176. CG2O5 CG321 OG311 HGP1 0.3700 2 0.00 !
  177. CG2O5 CG321 OG311 HGP1 0.0100 3 180.00 !
  178. OG311 CG311 CG321 CG3RC1 0.6000 1 0.00 !
  179. OG311 CG311 CG321 CG3RC1 0.7000 3 0.00 !
  180. CG2DC1 CG2DC1 CG2O5 OG2D3 1.4000 2 180.00 !
  181. CG2O5 CG3C51 CG3C52 HGA2 0.1400 3 0.00 !
  182. HGA1 CG3C51 CG3RC1 CG2O4 0.1400 3 0.00 !
  183. CG3C51 CG2O5 CG321 OG311 0.7500 1 0.00 !
  184. CG3C51 CG2O5 CG321 OG311 0.1800 2 180.00 !
  185. CG3C51 CG2O5 CG321 OG311 0.0650 3 0.00 !
  186. CG3C51 CG2O5 CG321 OG311 0.0300 6 0.00 !
  187. OG2D1 CG2O4 CG3RC1 CG3RC1 0.0995 2 0.00 !
  188. OG2D1 CG2O4 CG3RC1 CG3C51 0.0995 2 0.00 !
  189. CG2DC1 CG2O5 CG321 HGA2 0.1000 3 0.00 !
  190. HGA4 CG2DC1 CG2O5 CG321 0.0000 2 180.00 !
  191. CG2DC1 CG301 CG311 CG311 0.2000 3 0.00 !
  192. CG2O5 CG3C51 CG3RC1 CG2O4 0.1400 3 0.00 !
  193. CG311 CG321 CG3RC1 CG2O4 0.8000 4 180.00 !
  194. CG2O5 CG3C51 CG3RC1 CG3RC1 0.1500 3 0.00 !
  195. CG2O5 CG2DC1 CG2DC1 CG301 0.5600 1 180.00 !
  196. CG2O5 CG2DC1 CG2DC1 CG301 7.0000 2 180.00 !
  197. CG311 CG311 CG311 CG3RC1 0.1500 3 0.00 !
  198. CG311 CG311 CG321 CG3RC1 0.1500 3 0.00 !
  199. CG2O5 CG3C51 CG3RC1 CG321 0.1400 3 0.00 !
  200. HGR52 CG2O4 CG3RC1 CG321 0.0000 3 180.00 !
  201. CG2DC1 CG321 CG321 CG311 0.1900 3 0.00 !
  202. CG2O4 CG3RC1 CG3RC1 CG3C52 0.1500 3 0.00 !
  203. CG2DC1 CG2O5 CG321 CG321 0.4000 1 0.00 !
  204. CG2DC1 CG2O5 CG321 CG321 0.1700 2 180.00 !
  205. CG2DC1 CG2O5 CG321 CG321 0.1300 3 180.00 !
  206. CG2DC1 CG2O5 CG321 CG321 0.1000 6 180.00 !
  207. HGR52 CG2O4 CG3RC1 CG3RC1 0.0000 3 180.00 !
  208. CG311 CG321 CG3RC1 CG3RC1 0.1500 3 0.00 !
  209. CG2O5 CG321 CG321 CG301 0.2100 1 180.00 !
  210. CG2O5 CG321 CG321 CG301 0.3900 2 0.00 !
  211. CG2O5 CG321 CG321 CG301 0.3500 3 180.00 !
  212. CG2O5 CG321 CG321 CG301 0.1100 4 0.00 !
  213. CG2O5 CG321 CG321 CG301 0.0900 6 180.00 !
  214. OG2D1 CG2O4 CG3RC1 CG321 1.0500 1 180.00 !
  215. OG2D1 CG2O4 CG3RC1 CG321 0.4000 2 180.00 !
  216. OG2D1 CG2O4 CG3RC1 CG321 0.6000 3 180.00 !
  217. OG2D1 CG2O4 CG3RC1 CG321 0.1000 4 180.00 !
  218. HGR52 CG2O4 CG3RC1 CG3C51 0.0000 3 180.00 !
  219. CG311 CG321 CG3RC1 CG3C51 0.1580 3 0.00 !
  220. CG301 CG2DC1 CG321 CG321 0.1900 3 0.00 !
  221. CG2DC1 CG301 CG311 HGA1 0.1950 3 0.00 !
  222. HGA1 CG311 CG321 CG3RC1 0.1500 3 0.00 !
  223. CG301 CG2DC1 CG321 HGA2 0.1900 3 0.00 !
  224. CG2O4 CG3RC1 CG3RC1 HGA1 0.1500 3 0.00 !
  225. CG321 CG2O5 CG3C51 HGA1 0.1000 3 0.00 !
  226. CG301 CG311 CG311 OG311 0.1400 3 0.00 !
  227. CG2DC1 CG2DC1 CG2O5 CG321 1.4000 2 180.00 !
  228. CG2O5 CG2DC1 CG2DC1 CG321 0.5600 1 180.00 !
  229. CG2O5 CG2DC1 CG2DC1 CG321 7.0000 2 180.00 !
  230. CG3C51 CG2O5 CG321 HGA2 0.1000 3 0.00 !
  231. OG2D3 CG2O5 CG3C51 CG3RC1 0.7500 1 180.00 !
  232. OG2D3 CG2O5 CG3C51 CG3RC1 0.1800 2 180.00 !
  233. OG2D3 CG2O5 CG3C51 CG3RC1 0.0650 3 180.00 !
  234. OG2D3 CG2O5 CG3C51 CG3RC1 0.0300 6 0.00 !
  235. CG321 CG2DC1 CG301 CG311 0.1900 3 0.00 !
  236. CG321 CG2O5 CG3C51 CG3RC1 0.7500 1 0.00 !
  237. CG321 CG2O5 CG3C51 CG3RC1 0.1800 2 180.00 !
  238. CG321 CG2O5 CG3C51 CG3RC1 0.0650 3 0.00 !
  239. CG321 CG2O5 CG3C51 CG3RC1 0.0300 6 0.00 !
  240. OG2D3 CG2O5 CG3C51 CG3C52 0.7500 1 180.00 !
  241. OG2D3 CG2O5 CG3C51 CG3C52 0.1800 2 180.00 !
  242. OG2D3 CG2O5 CG3C51 CG3C52 0.0650 3 180.00 !
  243. OG2D3 CG2O5 CG3C51 CG3C52 0.0300 6 0.00 !
  244. CG321 CG2O5 CG3C51 CG3C52 0.7500 1 0.00 !
  245. CG321 CG2O5 CG3C51 CG3C52 0.1800 2 180.00 !
  246. CG3C52 CG3C51 CG3RC1 CG2O4 0.1400 3 0.00 !
  247. OG2D3 CG2O5 CG3C51 HGA1 0.0000 3 0.00 !
  248. HGA3 CG331 CG301 CG2DC1 0.0000 1 0.00 !
  249. HGA3 CG331 CG301 CG311 0.0000 1 0.00 !
  250. HGA3 CG331 CG301 CG321 0.0000 1 0.00 !
  251. CG331 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  252. CG311 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  253. CG321 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  254. CG321 CG301 CG2DC1 CG321 0.0000 1 0.00 !
  255. CG331 CG301 CG311 CG311 0.0000 1 0.00 !
  256. CG331 CG301 CG311 HGA1 0.0000 1 0.00 !
  257. CG321 CG301 CG311 CG311 0.0000 1 0.00 !
  258. CG321 CG301 CG311 HGA1 0.0000 1 0.00 !
  259. CG331 CG301 CG321 CG321 0.0000 1 0.00 !
  260. CG331 CG301 CG321 HGA2 0.0000 1 0.00 !
  261. CG2DC1 CG301 CG321 CG321 0.0000 1 0.00 !
  262. CG2DC1 CG301 CG321 HGA2 0.0000 1 0.00 !
  263. CG311 CG301 CG321 CG321 0.0000 1 0.00 !
  264. CG311 CG301 CG321 HGA2 0.0000 1 0.00 !
  265. CG301 CG321 CG321 HGA2 0.0000 1 0.00 !
  266. HGA2 CG321 CG321 CG2O5 0.0000 1 0.00 !
  267. HGA2 CG321 CG321 HGA2 0.0000 1 0.00 !
  268. CG321 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
  269. HGA2 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
  270. OG2D3 CG2O5 CG2DC1 HGA4 0.0000 1 0.00 !
  271. HGA4 CG2DC1 CG2DC1 CG321 0.0000 1 0.00 !
  272. CG2DC1 CG2DC1 CG321 CG321 0.0000 1 0.00 !
  273. CG2DC1 CG2DC1 CG321 HGA2 0.0000 1 0.00 !
  274. CG2DC1 CG321 CG321 HGA2 0.0000 1 0.00 !
  275. HGA2 CG321 CG321 CG311 0.0000 1 0.00 !
  276. CG321 CG321 CG311 HGA1 0.0000 1 0.00 !
  277. CG321 CG321 CG311 CG311 0.0000 1 0.00 !
  278. CG321 CG321 CG311 CG3RC1 0.0000 1 0.00 !
  279. HGA2 CG321 CG311 HGA1 0.0000 1 0.00 !
  280. HGA2 CG321 CG311 CG311 0.0000 1 0.00 !
  281. HGA2 CG321 CG311 CG3RC1 0.0000 1 0.00 !
  282. CG321 CG311 CG311 CG301 0.0000 1 0.00 !
  283. CG321 CG311 CG311 CG311 0.0000 1 0.00 !
  284. CG321 CG311 CG311 HGA1 0.0000 1 0.00 !
  285. HGA1 CG311 CG311 CG301 0.0000 1 0.00 !
  286. HGA1 CG311 CG311 CG311 0.0000 1 0.00 !
  287. HGA1 CG311 CG311 HGA1 0.0000 1 0.00 !
  288. CG3RC1 CG311 CG311 CG301 0.0000 1 0.00 !
  289. CG3RC1 CG311 CG311 HGA1 0.0000 1 0.00 !
  290. CG321 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  291. CG321 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  292. CG321 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  293. HGA1 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  294. HGA1 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  295. HGA1 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  296. CG311 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  297. CG311 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  298. CG311 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  299. CG311 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  300. CG311 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
  301. CG311 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  302. HGA1 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  303. HGA1 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  304. CG3C52 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  305. CG3C52 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  306. CG311 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  307. CG311 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  308. HGA1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  309. HGA1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  310. CG3RC1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  311. CG3RC1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  312. CG3RC1 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
  313. CG3RC1 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
  314. HGA2 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
  315. HGA2 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
  316. CG3C52 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
  317. CG3C52 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
  318. HGA2 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
  319. HGA2 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
  320. CG3C52 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
  321. CG3C52 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
  322. HGA1 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
  323. HGA1 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
  324. CG2O5 CG321 OG311 HGP1 0.0000 1 0.00 !
  325. HGA2 CG321 OG311 HGP1 0.0000 1 0.00 !
  326. CG3RC1 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  327. CG3C51 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  328. CG2O4 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  329. HGA2 CG321 CG311 OG311 0.0000 1 0.00 !
  330. CG321 CG311 OG311 HGP1 0.0000 1 0.00 !
  331. HGA1 CG311 OG311 HGP1 0.0000 1 0.00 !
  332. CG311 CG311 OG311 HGP1 0.0000 1 0.00 !
  333. OG311 CG311 CG311 CG301 0.0000 1 0.00 !
  334. OG311 CG311 CG311 CG311 0.0000 1 0.00 !
  335. OG311 CG311 CG311 HGA1 0.0000 1 0.00 !
  336.  
  337.  
  338.  
  339.  
  340. IMPROPER
  341. !
  342. !V(improper) = Kpsi(psi - psi0)**2
  343. !
  344. !Kpsi: kcal/mole/rad**2
  345. !psi0: degrees
  346. !note that the second column of numbers (0) is ignored
  347. !
  348. !atom types Kpsi psi0
  349. !
  350. CG2O4 CG3RC1 OG2D1 HGR52 50.0000 0 0.00 ! ! ald , from CG2O4 CG321 OG2D1 HGR52, penalty= 7.5
  351. CG2O5 CG2DC1 CG321 OG2D3 88.0000 0 0.00 ! ! ald , from CG2O5 CG2DC2 CG331 OG2D3, penalty= 0.6
  352. CG2O5 CG321 CG3C51 OG2D3 70.0000 0 0.00 ! ! ald , from CG2O5 CG321 CG321 OG2D3, penalty= 6.5
  353.  
  354. NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
  355. cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
  356. !
  357. !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
  358. !
  359. !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
  360. !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
  361. !
  362. !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
  363. !
  364. CG2DC1 0.0 -0.068000 2.090000 !
  365. CG2O4 0.0 -0.060000 1.800000 !
  366. CG2O5 0.0 -0.090000 2.000000 !
  367. CG301 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  368. CG311 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  369. CG321 0.0 -0.056000 2.010000 0.0 -0.010000 1.900000 !
  370. CG331 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  371. CG3C51 0.0 -0.036000 2.010000 0.0 -0.010000 1.900000 !
  372. CG3C52 0.0 -0.060000 2.020000 0.0 -0.010000 1.900000 !
  373. CG3RC1 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  374. HGA1 0.0 -0.045000 1.340000 !
  375. HGA2 0.0 -0.035000 1.340000 !
  376. HGA3 0.0 -0.024000 1.340000 !
  377. HGA4 0.0 -0.031000 1.250000 !
  378. HGP1 0.0 -0.046000 0.224500 !
  379. HGR52 0.0 -0.046000 0.900000 !
  380. OG2D1 0.0 -0.120000 1.700000 0.0 -0.120000 1.400000 !
  381. OG2D3 0.0 -0.050000 1.700000 0.0 -0.120000 1.400000 !
  382. OG311 0.0 -0.192100 1.765000 !
  383.  
  384. END
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