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SCOTTxRT

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SCOTTxRT
Aug 24th, 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. CG331 CG301 0.000 0.000 !
  35. CG331 HGA3 0.000 0.000 !
  36. CG301 CG2DC1 0.000 0.000 !
  37. CG301 CG311 0.000 0.000 !
  38. CG301 CG321 0.000 0.000 !
  39. CG321 CG321 0.000 0.000 !
  40. CG321 HGA2 0.000 0.000 !
  41. CG321 CG2O5 0.000 0.000 !
  42. CG2O5 OG2D3 0.000 0.000 !
  43. CG2O5 CG2DC1 0.000 0.000 !
  44. CG2DC1 CG2DC1 0.000 0.000 !
  45. CG2DC1 HGA4 0.000 0.000 !
  46. CG2DC1 CG321 0.000 0.000 !
  47. CG321 CG311 0.000 0.000 !
  48. CG311 HGA1 0.000 0.000 !
  49. CG311 CG311 0.000 0.000 !
  50. CG311 CG3RC1 0.000 0.000 !
  51. CG3RC1 HGA1 0.000 0.000 !
  52. CG3RC1 CG3RC1 0.000 0.000 !
  53. CG3RC1 CG3C52 0.000 0.000 !
  54. CG3C52 CG3C52 0.000 0.000 !
  55. CG3C52 HGA2 0.000 0.000 !
  56. CG3C52 CG3C51 0.000 0.000 !
  57. CG3C51 HGA1 0.000 0.000 !
  58. CG3C51 CG2O5 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 CG2O4 0.000 0.000 !
  63. CG3RC1 CG321 0.000 0.000 !
  64. CG2O4 OG2D1 0.000 0.000 !
  65. CG2O4 HGR52 0.000 0.000 !
  66. CG311 OG311 0.000 0.000 !
  67.  
  68. ANGLES
  69. !
  70. !V(angle) = Ktheta(Theta - Theta0)**2
  71. !
  72. !V(Urey-Bradley) = Kub(S - S0)**2
  73. !
  74. !Ktheta: kcal/mole/rad**2
  75. !Theta0: degrees
  76. !Kub: kcal/mole/A**2 (Urey-Bradley)
  77. !S0: A
  78. !
  79. !atom types Ktheta Theta0 Kub S0
  80. !
  81. !
  82. CG301 CG331 HGA3 0.000 0.000 !
  83. HGA3 CG331 HGA3 0.000 0.000 !
  84. CG331 CG301 CG2DC1 0.000 0.000 !
  85. CG331 CG301 CG311 0.000 0.000 !
  86. CG331 CG301 CG321 0.000 0.000 !
  87. CG2DC1 CG301 CG311 0.000 0.000 !
  88. CG321 CG301 CG2DC1 0.000 0.000 !
  89. CG321 CG301 CG311 0.000 0.000 !
  90. CG301 CG321 CG321 0.000 0.000 !
  91. CG301 CG321 HGA2 0.000 0.000 !
  92. CG321 CG321 HGA2 0.000 0.000 !
  93. HGA2 CG321 HGA2 0.000 0.000 !
  94. CG321 CG321 CG2O5 0.000 0.000 !
  95. CG2O5 CG321 HGA2 0.000 0.000 !
  96. CG321 CG2O5 OG2D3 0.000 0.000 !
  97. CG321 CG2O5 CG2DC1 0.000 0.000 !
  98. OG2D3 CG2O5 CG2DC1 0.000 0.000 !
  99. CG2O5 CG2DC1 CG2DC1 0.000 0.000 !
  100. CG2O5 CG2DC1 HGA4 0.000 0.000 !
  101. CG2DC1 CG2DC1 HGA4 0.000 0.000 !
  102. CG301 CG2DC1 CG2DC1 0.000 0.000 !
  103. CG301 CG2DC1 CG321 0.000 0.000 !
  104. CG2DC1 CG2DC1 CG321 0.000 0.000 !
  105. CG2DC1 CG321 CG321 0.000 0.000 !
  106. CG2DC1 CG321 HGA2 0.000 0.000 !
  107. CG321 CG321 CG311 0.000 0.000 !
  108. CG311 CG321 HGA2 0.000 0.000 !
  109. CG321 CG311 HGA1 0.000 0.000 !
  110. CG321 CG311 CG311 0.000 0.000 !
  111. CG321 CG311 CG3RC1 0.000 0.000 !
  112. HGA1 CG311 CG311 0.000 0.000 !
  113. HGA1 CG311 CG3RC1 0.000 0.000 !
  114. CG3RC1 CG311 CG311 0.000 0.000 !
  115. CG311 CG3RC1 HGA1 0.000 0.000 !
  116. CG311 CG3RC1 CG3RC1 0.000 0.000 !
  117. CG311 CG3RC1 CG3C52 0.000 0.000 !
  118. HGA1 CG3RC1 CG3RC1 0.000 0.000 !
  119. HGA1 CG3RC1 CG3C52 0.000 0.000 !
  120. CG3C52 CG3RC1 CG3RC1 0.000 0.000 !
  121. CG3RC1 CG3C52 CG3C52 0.000 0.000 !
  122. CG3RC1 CG3C52 HGA2 0.000 0.000 !
  123. CG3C52 CG3C52 HGA2 0.000 0.000 !
  124. HGA2 CG3C52 HGA2 0.000 0.000 !
  125. CG3C52 CG3C52 CG3C51 0.000 0.000 !
  126. CG3C51 CG3C52 HGA2 0.000 0.000 !
  127. CG3C52 CG3C51 HGA1 0.000 0.000 !
  128. CG3C52 CG3C51 CG2O5 0.000 0.000 !
  129. CG3C52 CG3C51 CG3RC1 0.000 0.000 !
  130. HGA1 CG3C51 CG2O5 0.000 0.000 !
  131. HGA1 CG3C51 CG3RC1 0.000 0.000 !
  132. CG2O5 CG3C51 CG3RC1 0.000 0.000 !
  133. CG3C51 CG2O5 OG2D3 0.000 0.000 !
  134. CG3C51 CG2O5 CG321 0.000 0.000 !
  135. CG2O5 CG321 OG311 0.000 0.000 !
  136. OG311 CG321 HGA2 0.000 0.000 !
  137. CG321 OG311 HGP1 0.000 0.000 !
  138. CG3RC1 CG3RC1 CG3C51 0.000 0.000 !
  139. CG3RC1 CG3RC1 CG2O4 0.000 0.000 !
  140. CG3RC1 CG3RC1 CG321 0.000 0.000 !
  141. CG3C51 CG3RC1 CG2O4 0.000 0.000 !
  142. CG3C51 CG3RC1 CG321 0.000 0.000 !
  143. CG2O4 CG3RC1 CG321 0.000 0.000 !
  144. CG3RC1 CG2O4 OG2D1 0.000 0.000 !
  145. CG3RC1 CG2O4 HGR52 0.000 0.000 !
  146. OG2D1 CG2O4 HGR52 0.000 0.000 !
  147. CG3RC1 CG321 CG311 0.000 0.000 !
  148. CG3RC1 CG321 HGA2 0.000 0.000 !
  149. CG321 CG311 OG311 0.000 0.000 !
  150. HGA1 CG311 OG311 0.000 0.000 !
  151. OG311 CG311 CG311 0.000 0.000 !
  152. CG311 OG311 HGP1 0.000 0.000 !
  153. CG301 CG311 CG311 0.000 0.000 !
  154. CG301 CG311 HGA1 0.000 0.000 !
  155. CG311 CG311 CG311 0.000 0.000 !
  156.  
  157. DIHEDRALS
  158. !
  159. !V(dihedral) = Kchi(1 + cos(n(chi) - delta))
  160. !
  161. !Kchi: kcal/mole
  162. !n: multiplicity
  163. !delta: degrees
  164. !
  165. !atom types Kchi n delta
  166. !
  167. CG3C52 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
  168. HGA2 CG321 CG311 HGA1 0.0000 1 0.00 !
  169. CG3RC1 CG3RC1 CG321 CG311 0.0000 1 0.00 !
  170. CG3C52 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  171. CG311 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  172. CG331 CG301 CG311 CG311 0.0000 1 0.00 !
  173. HGA1 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  174. CG321 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  175. CG301 CG321 CG321 CG2O5 0.0000 1 0.00 !
  176. CG331 CG301 CG321 CG321 0.0000 1 0.00 !
  177. OG311 CG311 CG311 CG311 0.0000 1 0.00 !
  178. CG3RC1 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
  179. CG311 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  180. HGA2 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
  181. OG2D3 CG2O5 CG321 OG311 0.0000 1 0.00 !
  182. HGA1 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  183. CG3RC1 CG311 CG311 HGA1 0.0000 1 0.00 !
  184. CG321 CG301 CG2DC1 CG321 0.0000 1 0.00 !
  185. CG2DC1 CG2DC1 CG321 HGA2 0.0000 1 0.00 !
  186. HGA1 CG311 OG311 HGP1 0.0000 1 0.00 !
  187. CG2O5 CG321 OG311 HGP1 0.0000 1 0.00 !
  188. CG321 CG311 CG311 CG301 0.0000 1 0.00 !
  189. HGA4 CG2DC1 CG2DC1 CG321 0.0000 1 0.00 !
  190. CG3C52 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
  191. HGA1 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  192. CG3C52 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
  193. CG3C51 CG3RC1 CG321 CG311 0.0000 1 0.00 !
  194. HGA2 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
  195. CG3C51 CG2O5 CG321 OG311 0.0000 1 0.00 !
  196. HGA1 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
  197. CG311 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  198. CG321 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  199. CG321 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  200. CG321 CG311 CG311 CG311 0.0000 1 0.00 !
  201. CG311 CG301 CG321 CG321 0.0000 1 0.00 !
  202. HGA1 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
  203. HGA1 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
  204. CG321 CG321 CG2O5 OG2D3 0.0000 1 0.00 !
  205. CG2O5 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
  206. HGA1 CG311 CG311 HGA1 0.0000 1 0.00 !
  207. CG2DC1 CG301 CG311 CG311 0.0000 1 0.00 !
  208. CG321 CG2O5 CG2DC1 HGA4 0.0000 1 0.00 !
  209. CG321 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  210. OG311 CG311 CG311 HGA1 0.0000 1 0.00 !
  211. HGA1 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
  212. CG2DC1 CG301 CG321 CG321 0.0000 1 0.00 !
  213. CG2O5 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
  214. CG2DC1 CG301 CG321 HGA2 0.0000 1 0.00 !
  215. HGA1 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
  216. HGA1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  217. CG311 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  218. HGA2 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
  219. CG321 CG301 CG311 HGA1 0.0000 1 0.00 !
  220. CG2O5 CG2DC1 CG2DC1 CG301 0.0000 1 0.00 !
  221. CG2DC1 CG321 CG321 HGA2 0.0000 1 0.00 !
  222. HGA1 CG3RC1 CG3RC1 CG321 0.0000 1 0.00 !
  223. CG321 CG321 CG311 HGA1 0.0000 1 0.00 !
  224. CG311 CG311 OG311 HGP1 0.0000 1 0.00 !
  225. CG3RC1 CG321 CG311 CG311 0.0000 1 0.00 !
  226. CG2O5 CG3C51 CG3RC1 CG321 0.0000 1 0.00 !
  227. CG331 CG301 CG321 HGA2 0.0000 1 0.00 !
  228. HGA2 CG3C52 CG3C51 CG3RC1 0.0000 1 0.00 !
  229. CG3C51 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  230. CG3C52 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  231. CG311 CG3RC1 CG3RC1 CG3C51 0.0000 1 0.00 !
  232. CG2DC1 CG321 CG321 CG311 0.0000 1 0.00 !
  233. CG3RC1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  234. CG321 CG321 CG2O5 CG2DC1 0.0000 1 0.00 !
  235. CG3RC1 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
  236. HGA2 CG321 CG2O5 CG2DC1 0.0000 1 0.00 !
  237. CG3RC1 CG3C52 CG3C52 CG3C51 0.0000 1 0.00 !
  238. OG2D3 CG2O5 CG2DC1 HGA4 0.0000 1 0.00 !
  239. CG2O4 CG3RC1 CG321 CG311 0.0000 1 0.00 !
  240. CG3RC1 CG3C51 CG2O5 CG321 0.0000 1 0.00 !
  241. CG311 CG301 CG2DC1 CG321 0.0000 1 0.00 !
  242. HGA2 CG321 CG321 CG311 0.0000 1 0.00 !
  243. CG321 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
  244. CG2DC1 CG301 CG311 HGA1 0.0000 1 0.00 !
  245. HGA2 CG321 CG321 CG2O5 0.0000 1 0.00 !
  246. CG301 CG2DC1 CG321 CG321 0.0000 1 0.00 !
  247. CG3RC1 CG321 CG311 HGA1 0.0000 1 0.00 !
  248. CG331 CG301 CG2DC1 CG321 0.0000 1 0.00 !
  249. CG3C52 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
  250. CG311 CG311 CG3RC1 CG3RC1 0.0000 1 0.00 !
  251. CG321 CG301 CG311 CG311 0.0000 1 0.00 !
  252. CG301 CG2DC1 CG321 HGA2 0.0000 1 0.00 !
  253. CG3RC1 CG321 CG311 OG311 0.0000 1 0.00 !
  254. CG3C52 CG3C52 CG3C51 HGA1 0.0000 1 0.00 !
  255. HGA1 CG311 CG311 CG301 0.0000 1 0.00 !
  256. HGA2 CG3C52 CG3C51 CG2O5 0.0000 1 0.00 !
  257. CG3RC1 CG3RC1 CG3C52 HGA2 0.0000 1 0.00 !
  258. CG3RC1 CG311 CG311 CG301 0.0000 1 0.00 !
  259. CG331 CG301 CG311 HGA1 0.0000 1 0.00 !
  260. CG331 CG301 CG2DC1 CG2DC1 0.0000 1 0.00 !
  261. OG2D3 CG2O5 CG2DC1 CG2DC1 0.0000 1 0.00 !
  262. CG3RC1 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  263. CG3C51 CG3RC1 CG2O4 HGR52 0.0000 1 0.00 !
  264. CG3C51 CG2O5 CG321 HGA2 0.0000 1 0.00 !
  265. CG311 CG311 CG3RC1 CG3C52 0.0000 1 0.00 !
  266. HGA2 CG321 CG311 CG311 0.0000 1 0.00 !
  267. CG301 CG321 CG321 HGA2 0.0000 1 0.00 !
  268. CG321 CG2O5 CG2DC1 CG2DC1 0.0000 1 0.00 !
  269. CG2O5 CG2DC1 CG2DC1 CG321 0.0000 1 0.00 !
  270. HGA3 CG331 CG301 CG311 0.0000 1 0.00 !
  271. CG321 CG311 OG311 HGP1 0.0000 1 0.00 !
  272. CG3RC1 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
  273. HGA1 CG3RC1 CG3C52 CG3C52 0.0000 1 0.00 !
  274. CG321 CG321 CG311 CG3RC1 0.0000 1 0.00 !
  275. CG3C52 CG3C51 CG3RC1 CG3RC1 0.0000 1 0.00 !
  276. CG3RC1 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
  277. CG2O4 CG3RC1 CG321 HGA2 0.0000 1 0.00 !
  278. CG3C52 CG3C52 CG3C51 CG2O5 0.0000 1 0.00 !
  279. HGA1 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  280. HGA2 CG321 CG311 CG3RC1 0.0000 1 0.00 !
  281. HGA2 CG321 CG321 HGA2 0.0000 1 0.00 !
  282. HGA2 CG321 OG311 HGP1 0.0000 1 0.00 !
  283. HGA1 CG3C51 CG2O5 OG2D3 0.0000 1 0.00 !
  284. HGA1 CG311 CG311 CG311 0.0000 1 0.00 !
  285. HGA3 CG331 CG301 CG2DC1 0.0000 1 0.00 !
  286. CG321 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
  287. CG3C52 CG3C51 CG3RC1 CG2O4 0.0000 1 0.00 !
  288. CG3RC1 CG311 CG311 CG311 0.0000 1 0.00 !
  289. CG2DC1 CG2DC1 CG321 CG321 0.0000 1 0.00 !
  290. HGA2 CG3C52 CG3C52 HGA2 0.0000 1 0.00 !
  291. CG311 CG311 CG3RC1 HGA1 0.0000 1 0.00 !
  292. HGA3 CG331 CG301 CG321 0.0000 1 0.00 !
  293. HGA4 CG2DC1 CG2DC1 CG301 0.0000 1 0.00 !
  294. HGA2 CG321 CG311 OG311 0.0000 1 0.00 !
  295. CG3C52 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
  296. CG311 CG3RC1 CG3RC1 CG2O4 0.0000 1 0.00 !
  297. CG3C51 CG3RC1 CG2O4 OG2D1 0.0000 1 0.00 !
  298. CG321 CG321 CG311 CG311 0.0000 1 0.00 !
  299. OG311 CG311 CG311 CG301 0.0000 1 0.00 !
  300. CG321 CG311 CG311 HGA1 0.0000 1 0.00 !
  301. CG311 CG301 CG321 HGA2 0.0000 1 0.00 !
  302.  
  303. IMPROPER
  304. !
  305. !V(improper) = Kpsi(psi - psi0)**2
  306. !
  307. !Kpsi: kcal/mole/rad**2
  308. !psi0: degrees
  309. !note that the second column of numbers (0) is ignored
  310. !
  311. !atom types Kpsi psi0
  312. !
  313.  
  314. NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
  315. cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
  316. !
  317. !V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
  318. !
  319. !epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
  320. !Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
  321. !
  322. !atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
  323. !
  324. CG2DC1 0.0 -0.068000 2.090000 !
  325. CG2O4 0.0 -0.060000 1.800000 !
  326. CG2O5 0.0 -0.090000 2.000000 !
  327. CG301 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  328. CG311 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  329. CG321 0.0 -0.056000 2.010000 0.0 -0.010000 1.900000 !
  330. CG331 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  331. CG3C51 0.0 -0.036000 2.010000 0.0 -0.010000 1.900000 !
  332. CG3C52 0.0 -0.060000 2.020000 0.0 -0.010000 1.900000 !
  333. CG3RC1 0.0 -0.032000 2.000000 0.0 -0.010000 1.900000 !
  334. HGA1 0.0 -0.045000 1.340000 !
  335. HGA2 0.0 -0.035000 1.340000 !
  336. HGA3 0.0 -0.024000 1.340000 !
  337. HGA4 0.0 -0.031000 1.250000 !
  338. HGP1 0.0 -0.046000 0.224500 !
  339. HGR52 0.0 -0.046000 0.900000 !
  340. OG2D1 0.0 -0.120000 1.700000 0.0 -0.120000 1.400000 !
  341. OG2D3 0.0 -0.050000 1.700000 0.0 -0.120000 1.400000 !
  342. OG311 0.0 -0.192100 1.765000 !
  343.  
  344. END
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