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SCOTTxRT

ald.par

SCOTTxRT
Aug 22nd, 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. ! mayne@ks.uiuc.edu
  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. HGA3    CG331   CG301   CG2DC1  0.0000   1  0.00  !
  168. HGA3    CG331   CG301   CG311   0.0000   1  0.00  !
  169. HGA3    CG331   CG301   CG321   0.0000   1  0.00  !
  170. CG331   CG301   CG2DC1  CG2DC1  0.0000   1  0.00  !
  171. CG331   CG301   CG2DC1  CG321   0.0000   1  0.00  !
  172. CG311   CG301   CG2DC1  CG2DC1  0.0000   1  0.00  !
  173. CG311   CG301   CG2DC1  CG321   0.0000   1  0.00  !
  174. CG321   CG301   CG2DC1  CG2DC1  0.0000   1  0.00  !
  175. CG321   CG301   CG2DC1  CG321   0.0000   1  0.00  !
  176. CG331   CG301   CG311   CG311   0.0000   1  0.00  !
  177. CG331   CG301   CG311   HGA1    0.0000   1  0.00  !
  178. CG2DC1  CG301   CG311   CG311   0.0000   1  0.00  !
  179. CG2DC1  CG301   CG311   HGA1    0.0000   1  0.00  !
  180. CG321   CG301   CG311   CG311   0.0000   1  0.00  !
  181. CG321   CG301   CG311   HGA1    0.0000   1  0.00  !
  182. CG331   CG301   CG321   CG321   0.0000   1  0.00  !
  183. CG331   CG301   CG321   HGA2    0.0000   1  0.00  !
  184. CG2DC1  CG301   CG321   CG321   0.0000   1  0.00  !
  185. CG2DC1  CG301   CG321   HGA2    0.0000   1  0.00  !
  186. CG311   CG301   CG321   CG321   0.0000   1  0.00  !
  187. CG311   CG301   CG321   HGA2    0.0000   1  0.00  !
  188. CG301   CG321   CG321   CG2O5   0.0000   1  0.00  !
  189. CG301   CG321   CG321   HGA2    0.0000   1  0.00  !
  190. HGA2    CG321   CG321   CG2O5   0.0000   1  0.00  !
  191. HGA2    CG321   CG321   HGA2    0.0000   1  0.00  !
  192. CG321   CG321   CG2O5   OG2D3   0.0000   1  0.00  !
  193. CG321   CG321   CG2O5   CG2DC1  0.0000   1  0.00  !
  194. HGA2    CG321   CG2O5   OG2D3   0.0000   1  0.00  !
  195. HGA2    CG321   CG2O5   CG2DC1  0.0000   1  0.00  !
  196. CG321   CG2O5   CG2DC1  CG2DC1  0.0000   1  0.00  !
  197. CG321   CG2O5   CG2DC1  HGA4    0.0000   1  0.00  !
  198. OG2D3   CG2O5   CG2DC1  CG2DC1  0.0000   1  0.00  !
  199. OG2D3   CG2O5   CG2DC1  HGA4    0.0000   1  0.00  !
  200. CG2O5   CG2DC1  CG2DC1  CG301   0.0000   1  0.00  !
  201. CG2O5   CG2DC1  CG2DC1  CG321   0.0000   1  0.00  !
  202. HGA4    CG2DC1  CG2DC1  CG301   0.0000   1  0.00  !
  203. HGA4    CG2DC1  CG2DC1  CG321   0.0000   1  0.00  !
  204. CG301   CG2DC1  CG321   CG321   0.0000   1  0.00  !
  205. CG301   CG2DC1  CG321   HGA2    0.0000   1  0.00  !
  206. CG2DC1  CG2DC1  CG321   CG321   0.0000   1  0.00  !
  207. CG2DC1  CG2DC1  CG321   HGA2    0.0000   1  0.00  !
  208. CG2DC1  CG321   CG321   CG311   0.0000   1  0.00  !
  209. CG2DC1  CG321   CG321   HGA2    0.0000   1  0.00  !
  210. HGA2    CG321   CG321   CG311   0.0000   1  0.00  !
  211. CG321   CG321   CG311   HGA1    0.0000   1  0.00  !
  212. CG321   CG321   CG311   CG311   0.0000   1  0.00  !
  213. CG321   CG321   CG311   CG3RC1  0.0000   1  0.00  !
  214. HGA2    CG321   CG311   HGA1    0.0000   1  0.00  !
  215. HGA2    CG321   CG311   CG311   0.0000   1  0.00  !
  216. HGA2    CG321   CG311   CG3RC1  0.0000   1  0.00  !
  217. CG321   CG311   CG311   CG301   0.0000   1  0.00  !
  218. CG321   CG311   CG311   CG311   0.0000   1  0.00  !
  219. CG321   CG311   CG311   HGA1    0.0000   1  0.00  !
  220. HGA1    CG311   CG311   CG301   0.0000   1  0.00  !
  221. HGA1    CG311   CG311   CG311   0.0000   1  0.00  !
  222. HGA1    CG311   CG311   HGA1    0.0000   1  0.00  !
  223. CG3RC1  CG311   CG311   CG301   0.0000   1  0.00  !
  224. CG3RC1  CG311   CG311   CG311   0.0000   1  0.00  !
  225. CG3RC1  CG311   CG311   HGA1    0.0000   1  0.00  !
  226. CG321   CG311   CG3RC1  HGA1    0.0000   1  0.00  !
  227. CG321   CG311   CG3RC1  CG3RC1  0.0000   1  0.00  !
  228. CG321   CG311   CG3RC1  CG3C52  0.0000   1  0.00  !
  229. HGA1    CG311   CG3RC1  HGA1    0.0000   1  0.00  !
  230. HGA1    CG311   CG3RC1  CG3RC1  0.0000   1  0.00  !
  231. HGA1    CG311   CG3RC1  CG3C52  0.0000   1  0.00  !
  232. CG311   CG311   CG3RC1  HGA1    0.0000   1  0.00  !
  233. CG311   CG311   CG3RC1  CG3RC1  0.0000   1  0.00  !
  234. CG311   CG311   CG3RC1  CG3C52  0.0000   1  0.00  !
  235. CG311   CG3RC1  CG3RC1  CG3C51  0.0000   1  0.00  !
  236. CG311   CG3RC1  CG3RC1  CG2O4   0.0000   1  0.00  !
  237. CG311   CG3RC1  CG3RC1  CG321   0.0000   1  0.00  !
  238. HGA1    CG3RC1  CG3RC1  CG3C51  0.0000   1  0.00  !
  239. HGA1    CG3RC1  CG3RC1  CG2O4   0.0000   1  0.00  !
  240. HGA1    CG3RC1  CG3RC1  CG321   0.0000   1  0.00  !
  241. CG3C52  CG3RC1  CG3RC1  CG3C51  0.0000   1  0.00  !
  242. CG3C52  CG3RC1  CG3RC1  CG2O4   0.0000   1  0.00  !
  243. CG3C52  CG3RC1  CG3RC1  CG321   0.0000   1  0.00  !
  244. CG311   CG3RC1  CG3C52  CG3C52  0.0000   1  0.00  !
  245. CG311   CG3RC1  CG3C52  HGA2    0.0000   1  0.00  !
  246. HGA1    CG3RC1  CG3C52  CG3C52  0.0000   1  0.00  !
  247. HGA1    CG3RC1  CG3C52  HGA2    0.0000   1  0.00  !
  248. CG3RC1  CG3RC1  CG3C52  CG3C52  0.0000   1  0.00  !
  249. CG3RC1  CG3RC1  CG3C52  HGA2    0.0000   1  0.00  !
  250. CG3RC1  CG3C52  CG3C52  CG3C51  0.0000   1  0.00  !
  251. CG3RC1  CG3C52  CG3C52  HGA2    0.0000   1  0.00  !
  252. HGA2    CG3C52  CG3C52  CG3C51  0.0000   1  0.00  !
  253. HGA2    CG3C52  CG3C52  HGA2    0.0000   1  0.00  !
  254. CG3C52  CG3C52  CG3C51  HGA1    0.0000   1  0.00  !
  255. CG3C52  CG3C52  CG3C51  CG2O5   0.0000   1  0.00  !
  256. CG3C52  CG3C52  CG3C51  CG3RC1  0.0000   1  0.00  !
  257. HGA2    CG3C52  CG3C51  HGA1    0.0000   1  0.00  !
  258. HGA2    CG3C52  CG3C51  CG2O5   0.0000   1  0.00  !
  259. HGA2    CG3C52  CG3C51  CG3RC1  0.0000   1  0.00  !
  260. CG3C52  CG3C51  CG2O5   OG2D3   0.0000   1  0.00  !
  261. CG3C52  CG3C51  CG2O5   CG321   0.0000   1  0.00  !
  262. HGA1    CG3C51  CG2O5   OG2D3   0.0000   1  0.00  !
  263. HGA1    CG3C51  CG2O5   CG321   0.0000   1  0.00  !
  264. CG3RC1  CG3C51  CG2O5   OG2D3   0.0000   1  0.00  !
  265. CG3RC1  CG3C51  CG2O5   CG321   0.0000   1  0.00  !
  266. CG3C52  CG3C51  CG3RC1  CG3RC1  0.0000   1  0.00  !
  267. CG3C52  CG3C51  CG3RC1  CG2O4   0.0000   1  0.00  !
  268. CG3C52  CG3C51  CG3RC1  CG321   0.0000   1  0.00  !
  269. HGA1    CG3C51  CG3RC1  CG3RC1  0.0000   1  0.00  !
  270. HGA1    CG3C51  CG3RC1  CG2O4   0.0000   1  0.00  !
  271. HGA1    CG3C51  CG3RC1  CG321   0.0000   1  0.00  !
  272. CG2O5   CG3C51  CG3RC1  CG3RC1  0.0000   1  0.00  !
  273. CG2O5   CG3C51  CG3RC1  CG2O4   0.0000   1  0.00  !
  274. CG2O5   CG3C51  CG3RC1  CG321   0.0000   1  0.00  !
  275. CG3C51  CG2O5   CG321   OG311   0.0000   1  0.00  !
  276. CG3C51  CG2O5   CG321   HGA2    0.0000   1  0.00  !
  277. OG2D3   CG2O5   CG321   OG311   0.0000   1  0.00  !
  278. CG2O5   CG321   OG311   HGP1    0.0000   1  0.00  !
  279. HGA2    CG321   OG311   HGP1    0.0000   1  0.00  !
  280. CG3RC1  CG3RC1  CG2O4   OG2D1   0.0000   1  0.00  !
  281. CG3RC1  CG3RC1  CG2O4   HGR52   0.0000   1  0.00  !
  282. CG3C51  CG3RC1  CG2O4   OG2D1   0.0000   1  0.00  !
  283. CG3C51  CG3RC1  CG2O4   HGR52   0.0000   1  0.00  !
  284. CG321   CG3RC1  CG2O4   OG2D1   0.0000   1  0.00  !
  285. CG321   CG3RC1  CG2O4   HGR52   0.0000   1  0.00  !
  286. CG3RC1  CG3RC1  CG321   CG311   0.0000   1  0.00  !
  287. CG3RC1  CG3RC1  CG321   HGA2    0.0000   1  0.00  !
  288. CG3C51  CG3RC1  CG321   CG311   0.0000   1  0.00  !
  289. CG3C51  CG3RC1  CG321   HGA2    0.0000   1  0.00  !
  290. CG2O4   CG3RC1  CG321   CG311   0.0000   1  0.00  !
  291. CG2O4   CG3RC1  CG321   HGA2    0.0000   1  0.00  !
  292. CG3RC1  CG321   CG311   HGA1    0.0000   1  0.00  !
  293. CG3RC1  CG321   CG311   OG311   0.0000   1  0.00  !
  294. CG3RC1  CG321   CG311   CG311   0.0000   1  0.00  !
  295. HGA2    CG321   CG311   OG311   0.0000   1  0.00  !
  296. CG321   CG311   OG311   HGP1    0.0000   1  0.00  !
  297. HGA1    CG311   OG311   HGP1    0.0000   1  0.00  !
  298. CG311   CG311   OG311   HGP1    0.0000   1  0.00  !
  299. OG311   CG311   CG311   CG301   0.0000   1  0.00  !
  300. OG311   CG311   CG311   CG311   0.0000   1  0.00  !
  301. OG311   CG311   CG311   HGA1    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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