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[GROMACS] interfaceff2gro使用报错

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阿di达思

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发表于 Post on 2019-7-27 20:13:27 | 只看该作者 Only view this author |只看大图 View big picture 回帖奖励 |倒序浏览 Reverse view |阅读模式 Reading model
本帖最后由 阿di达思 于 2020-2-13 19:49 编辑

按照网站（https://github.com/kolmank/interfaceff2gro#installing）步骤操作，Usage提示以下错误：

  1. (base) [root@localhost interfaceff2gro]# chmod +x interfaceff2gro.py
  2. (base) [root@localhost interfaceff2gro]# ./interfaceff2gro.py anhydrite_unit_cell.car
  3. Traceback (most recent call last):
  4.   File "./interfaceff2gro.py", line 3, in <module>
  5.     import MDAnalysis
  6. ImportError: No module named MDAnalysis
  7. (base) [root@localhost interfaceff2gro]#
复制代码

请问各位，这是什么原因，该如何解决呢？

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sobereva

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发表于 Post on 2019-7-27 21:37:12 | 只看该作者 Only view this author
装MDAnalysis，是个python上的MD轨迹分析的库
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 楼主 Author| 发表于 Post on 2019-7-28 11:36:26 | 只看该作者 Only view this author
sobereva 发表于 2019-7-27 21:37
装MDAnalysis，是个python上的MD轨迹分析的库

多谢老师指点。转化过程中提示无法获取各种数据，但是最后提示任务正常终止。您看一下，我最后得出的文件是否正常？
  1. (base) [root@localhost interfaceff2gro]# ./interfaceff2gro.py pyrophyllite_unit_cell.car

  3. Running msi2lmp v3.9.8 / 06 Oct 2016

  5. Forcefield: Class II
  6. Forcefield file name: ./msi2lmp/frc_files/pcff_interface.frc
  7. Output is recentered around geometrical center
  8. Output contains style flag hints
  9. System translated by: 0 0 0
  10. Reading car file: pyrophyllite_unit_cell.car
  11. Reading mdf file: pyrophyllite_unit_cell.mdf

  13. Building internal coordinate lists

  15. Reading forcefield file

  17. Get force field parameters for this system
  18. Unable to find bondbond data for oy5 ay2 oy6
  19. Unable to find bondangle data for oy5 ay2 oy6
  20. Unable to find bondbond data for oy4 ay2 oy6
  21. Unable to find bondangle data for oy4 ay2 oy6
  22. Unable to find bondbond data for oy6 ay2 oy8
  23. Unable to find bondangle data for oy6 ay2 oy8
  24. Unable to find bondbond data for oy6 ay2 oy9
  25. Unable to find bondangle data for oy6 ay2 oy9
  26. Unable to find bondbond data for oy6 ay2 oy7
  27. Unable to find bondangle data for oy6 ay2 oy7
  28. Unable to find bondbond data for oy5 ay2 oy4
  29. Unable to find bondangle data for oy5 ay2 oy4
  30. Unable to find bondbond data for oy5 ay2 oy8
  31. Unable to find bondangle data for oy5 ay2 oy8
  32. Unable to find bondbond data for oy5 ay2 oy9
  33. Unable to find bondangle data for oy5 ay2 oy9
  34. Unable to find bondbond data for oy5 ay2 oy7
  35. Unable to find bondangle data for oy5 ay2 oy7
  36. Unable to find bondbond data for oy4 ay2 oy8
  37. Unable to find bondangle data for oy4 ay2 oy8
  38. Unable to find bondbond data for oy4 ay2 oy9
  39. Unable to find bondangle data for oy4 ay2 oy9
  40. Unable to find bondbond data for oy4 ay2 oy7
  41. Unable to find bondangle data for oy4 ay2 oy7
  42. Unable to find bondbond data for oy8 ay2 oy9
  43. Unable to find bondangle data for oy8 ay2 oy9
  44. Unable to find bondbond data for oy8 ay2 oy7
  45. Unable to find bondangle data for oy8 ay2 oy7
  46. Unable to find bondbond data for oy7 ay2 oy9
  47. Unable to find bondangle data for oy7 ay2 oy9
  48. Unable to find bondbond data for oy5 sy2 oy1
  49. Unable to find bondangle data for oy5 sy2 oy1
  50. Unable to find bondbond data for oy5 sy2 oy2
  51. Unable to find bondangle data for oy5 sy2 oy2
  52. Unable to find bondbond data for oy5 sy2 oy3
  53. Unable to find bondangle data for oy5 sy2 oy3
  54. Unable to find bondbond data for oy1 sy2 oy2
  55. Unable to find bondangle data for oy1 sy2 oy2
  56. Unable to find bondbond data for oy3 sy2 oy1
  57. Unable to find bondangle data for oy3 sy2 oy1
  58. Unable to find bondbond data for oy3 sy2 oy2
  59. Unable to find bondangle data for oy3 sy2 oy2
  60. Unable to find bondbond data for oy4 sy1 oy1
  61. Unable to find bondangle data for oy4 sy1 oy1
  62. Unable to find bondbond data for oy1 sy1 oy2
  63. Unable to find bondangle data for oy1 sy1 oy2
  64. Unable to find bondbond data for oy3 sy1 oy1
  65. Unable to find bondangle data for oy3 sy1 oy1
  66. Unable to find bondbond data for oy4 sy1 oy2
  67. Unable to find bondangle data for oy4 sy1 oy2
  68. Unable to find bondbond data for oy4 sy1 oy3
  69. Unable to find bondangle data for oy4 sy1 oy3
  70. Unable to find bondbond data for oy3 sy1 oy2
  71. Unable to find bondangle data for oy3 sy1 oy2
  72. Unable to find bondbond data for ay2 oy5 sy2
  73. Unable to find bondangle data for ay2 oy5 sy2
  74. Unable to find bondbond data for ay2 oy5 ay1
  75. Unable to find bondangle data for ay2 oy5 ay1
  76. Unable to find bondbond data for sy2 oy5 ay1
  77. Unable to find bondangle data for sy2 oy5 ay1
  78. Unable to find bondbond data for ay2 oy4 sy1
  79. Unable to find bondangle data for ay2 oy4 sy1
  80. Unable to find bondbond data for ay2 oy4 ay1
  81. Unable to find bondangle data for ay2 oy4 ay1
  82. Unable to find bondbond data for sy1 oy4 ay1
  83. Unable to find bondangle data for sy1 oy4 ay1
  84. Unable to find bondbond data for ay2 oy6 ay1
  85. Unable to find bondangle data for ay2 oy6 ay1
  86. Unable to find bondbond data for ay2 oy6 hoy
  87. Unable to find bondangle data for ay2 oy6 hoy
  88. Unable to find bondbond data for ay1 oy6 hoy
  89. Unable to find bondangle data for ay1 oy6 hoy
  90. Unable to find bondbond data for sy2 oy3 sy1
  91. Unable to find bondangle data for sy2 oy3 sy1
  92. Unable to find bondbond data for sy2 oy1 sy1
  93. Unable to find bondangle data for sy2 oy1 sy1
  94. Unable to find bondbond data for sy2 oy2 sy1
  95. Unable to find bondangle data for sy2 oy2 sy1
  96. Unable to find bondbond data for oy4 ay1 oy6
  97. Unable to find bondangle data for oy4 ay1 oy6
  98. Unable to find bondbond data for oy4 ay1 oy7
  99. Unable to find bondangle data for oy4 ay1 oy7
  100. Unable to find bondbond data for oy4 ay1 oy9
  101. Unable to find bondangle data for oy4 ay1 oy9
  102. Unable to find bondbond data for oy5 ay1 oy4
  103. Unable to find bondangle data for oy5 ay1 oy4
  104. Unable to find bondbond data for oy4 ay1 oy8
  105. Unable to find bondangle data for oy4 ay1 oy8
  106. Unable to find bondbond data for oy6 ay1 oy7
  107. Unable to find bondangle data for oy6 ay1 oy7
  108. Unable to find bondbond data for oy6 ay1 oy9
  109. Unable to find bondangle data for oy6 ay1 oy9
  110. Unable to find bondbond data for oy5 ay1 oy6
  111. Unable to find bondangle data for oy5 ay1 oy6
  112. Unable to find bondbond data for oy6 ay1 oy8
  113. Unable to find bondangle data for oy6 ay1 oy8
  114. Unable to find bondbond data for oy7 ay1 oy9
  115. Unable to find bondangle data for oy7 ay1 oy9
  116. Unable to find bondbond data for oy5 ay1 oy7
  117. Unable to find bondangle data for oy5 ay1 oy7
  118. Unable to find bondbond data for oy8 ay1 oy7
  119. Unable to find bondangle data for oy8 ay1 oy7
  120. Unable to find bondbond data for oy5 ay1 oy9
  121. Unable to find bondangle data for oy5 ay1 oy9
  122. Unable to find bondbond data for oy8 ay1 oy9
  123. Unable to find bondangle data for oy8 ay1 oy9
  124. Unable to find bondbond data for oy5 ay1 oy8
  125. Unable to find bondangle data for oy5 ay1 oy8
  126. Unable to find bondbond data for oy3 sy2 oy8
  127. Unable to find bondangle data for oy3 sy2 oy8
  128. Unable to find bondbond data for oy1 sy2 oy8
  129. Unable to find bondangle data for oy1 sy2 oy8
  130. Unable to find bondbond data for oy2 sy2 oy8
  131. Unable to find bondangle data for oy2 sy2 oy8
  132. Unable to find bondbond data for oy1 sy1 oy7
  133. Unable to find bondangle data for oy1 sy1 oy7
  134. Unable to find bondbond data for oy2 sy1 oy7
  135. Unable to find bondangle data for oy2 sy1 oy7
  136. Unable to find bondbond data for oy3 sy1 oy7
  137. Unable to find bondangle data for oy3 sy1 oy7
  138. Unable to find bondbond data for ay2 oy8 sy2
  139. Unable to find bondangle data for ay2 oy8 sy2
  140. Unable to find bondbond data for ay2 oy8 ay1
  141. Unable to find bondangle data for ay2 oy8 ay1
  142. Unable to find bondbond data for sy2 oy8 ay1
  143. Unable to find bondangle data for sy2 oy8 ay1
  144. Unable to find bondbond data for ay2 oy7 ay1
  145. Unable to find bondangle data for ay2 oy7 ay1
  146. Unable to find bondbond data for ay2 oy7 sy1
  147. Unable to find bondangle data for ay2 oy7 sy1
  148. Unable to find bondbond data for sy1 oy7 ay1
  149. Unable to find bondangle data for sy1 oy7 ay1
  150. Unable to find bondbond data for ay1 oy9 hoy
  151. Unable to find bondangle data for ay1 oy9 hoy
  152. Unable to find bondbond data for ay2 oy9 ay1
  153. Unable to find bondangle data for ay2 oy9 ay1
  154. Unable to find bondbond data for ay2 oy9 hoy
  155. Unable to find bondangle data for ay2 oy9 hoy
  156. Unable to find endbonddihedral data for oy5 ay2 oy6 ay1
  157. Unable to find midbonddihedral data for oy5 ay2 oy6 ay1
  158. Unable to find angledihedral data for oy5 ay2 oy6 ay1
  159. Unable to find angleangledihedral data for oy5 ay2 oy6 ay1
  160. Unable to find endbonddihedral data for oy5 ay2 oy6 hoy
  161. Unable to find midbonddihedral data for oy5 ay2 oy6 hoy
  162. Unable to find angledihedral data for oy5 ay2 oy6 hoy
  163. Unable to find angleangledihedral data for oy5 ay2 oy6 hoy
  164. Unable to find endbonddihedral data for oy4 ay2 oy6 ay1
  165. Unable to find midbonddihedral data for oy4 ay2 oy6 ay1
  166. Unable to find angledihedral data for oy4 ay2 oy6 ay1
  167. Unable to find angleangledihedral data for oy4 ay2 oy6 ay1
  168. Unable to find endbonddihedral data for oy4 ay2 oy6 hoy
  169. Unable to find midbonddihedral data for oy4 ay2 oy6 hoy
  170. Unable to find angledihedral data for oy4 ay2 oy6 hoy
  171. Unable to find angleangledihedral data for oy4 ay2 oy6 hoy
  172. Unable to find endbonddihedral data for oy8 ay2 oy6 ay1
  173. Unable to find midbonddihedral data for oy8 ay2 oy6 ay1
  174. Unable to find angledihedral data for oy8 ay2 oy6 ay1
  175. Unable to find angleangledihedral data for oy8 ay2 oy6 ay1
  176. Unable to find endbonddihedral data for oy8 ay2 oy6 hoy
  177. Unable to find midbonddihedral data for oy8 ay2 oy6 hoy
  178. Unable to find angledihedral data for oy8 ay2 oy6 hoy
  179. Unable to find angleangledihedral data for oy8 ay2 oy6 hoy
  180. Unable to find endbonddihedral data for oy9 ay2 oy6 ay1
  181. Unable to find midbonddihedral data for oy9 ay2 oy6 ay1
  182. Unable to find angledihedral data for oy9 ay2 oy6 ay1
  183. Unable to find angleangledihedral data for oy9 ay2 oy6 ay1
  184. Unable to find endbonddihedral data for oy9 ay2 oy6 hoy
  185. Unable to find midbonddihedral data for oy9 ay2 oy6 hoy
  186. Unable to find angledihedral data for oy9 ay2 oy6 hoy
  187. Unable to find angleangledihedral data for oy9 ay2 oy6 hoy
  188. Unable to find endbonddihedral data for oy7 ay2 oy6 ay1
  189. Unable to find midbonddihedral data for oy7 ay2 oy6 ay1
  190. Unable to find angledihedral data for oy7 ay2 oy6 ay1
  191. Unable to find angleangledihedral data for oy7 ay2 oy6 ay1
  192. Unable to find endbonddihedral data for oy7 ay2 oy6 hoy
  193. Unable to find midbonddihedral data for oy7 ay2 oy6 hoy
  194. Unable to find angledihedral data for oy7 ay2 oy6 hoy
  195. Unable to find angleangledihedral data for oy7 ay2 oy6 hoy
  196. Unable to find endbonddihedral data for oy6 ay2 oy5 sy2
  197. Unable to find midbonddihedral data for oy6 ay2 oy5 sy2
  198. Unable to find angledihedral data for oy6 ay2 oy5 sy2
  199. Unable to find angleangledihedral data for oy6 ay2 oy5 sy2
  200. Unable to find endbonddihedral data for oy6 ay2 oy5 ay1
  201. Unable to find midbonddihedral data for oy6 ay2 oy5 ay1
  202. Unable to find angledihedral data for oy6 ay2 oy5 ay1
  203. Unable to find angleangledihedral data for oy6 ay2 oy5 ay1
  204. Unable to find endbonddihedral data for oy4 ay2 oy5 sy2
  205. Unable to find midbonddihedral data for oy4 ay2 oy5 sy2
  206. Unable to find angledihedral data for oy4 ay2 oy5 sy2
  207. Unable to find angleangledihedral data for oy4 ay2 oy5 sy2
  208. Unable to find endbonddihedral data for oy4 ay2 oy5 ay1
  209. Unable to find midbonddihedral data for oy4 ay2 oy5 ay1
  210. Unable to find angledihedral data for oy4 ay2 oy5 ay1
  211. Unable to find angleangledihedral data for oy4 ay2 oy5 ay1
  212. Unable to find endbonddihedral data for oy8 ay2 oy5 sy2
  213. Unable to find midbonddihedral data for oy8 ay2 oy5 sy2
  214. Unable to find angledihedral data for oy8 ay2 oy5 sy2
  215. Unable to find angleangledihedral data for oy8 ay2 oy5 sy2
  216. Unable to find endbonddihedral data for oy8 ay2 oy5 ay1
  217. Unable to find midbonddihedral data for oy8 ay2 oy5 ay1
  218. Unable to find angledihedral data for oy8 ay2 oy5 ay1
  219. Unable to find angleangledihedral data for oy8 ay2 oy5 ay1
  220. Unable to find endbonddihedral data for oy9 ay2 oy5 sy2
  221. Unable to find midbonddihedral data for oy9 ay2 oy5 sy2
  222. Unable to find angledihedral data for oy9 ay2 oy5 sy2
  223. Unable to find angleangledihedral data for oy9 ay2 oy5 sy2
  224. Unable to find endbonddihedral data for oy9 ay2 oy5 ay1
  225. Unable to find midbonddihedral data for oy9 ay2 oy5 ay1
  226. Unable to find angledihedral data for oy9 ay2 oy5 ay1
  227. Unable to find angleangledihedral data for oy9 ay2 oy5 ay1
  228. Unable to find endbonddihedral data for oy7 ay2 oy5 sy2
  229. Unable to find midbonddihedral data for oy7 ay2 oy5 sy2
  230. Unable to find angledihedral data for oy7 ay2 oy5 sy2
  231. Unable to find angleangledihedral data for oy7 ay2 oy5 sy2
  232. Unable to find endbonddihedral data for oy7 ay2 oy5 ay1
  233. Unable to find midbonddihedral data for oy7 ay2 oy5 ay1
  234. Unable to find angledihedral data for oy7 ay2 oy5 ay1
  235. Unable to find angleangledihedral data for oy7 ay2 oy5 ay1
  236. Unable to find endbonddihedral data for oy6 ay2 oy4 sy1
  237. Unable to find midbonddihedral data for oy6 ay2 oy4 sy1
  238. Unable to find angledihedral data for oy6 ay2 oy4 sy1
  239. Unable to find angleangledihedral data for oy6 ay2 oy4 sy1
  240. Unable to find endbonddihedral data for oy6 ay2 oy4 ay1
  241. Unable to find midbonddihedral data for oy6 ay2 oy4 ay1
  242. Unable to find angledihedral data for oy6 ay2 oy4 ay1
  243. Unable to find angleangledihedral data for oy6 ay2 oy4 ay1
  244. Unable to find endbonddihedral data for oy5 ay2 oy4 sy1
  245. Unable to find midbonddihedral data for oy5 ay2 oy4 sy1
  246. Unable to find angledihedral data for oy5 ay2 oy4 sy1
  247. Unable to find angleangledihedral data for oy5 ay2 oy4 sy1
  248. Unable to find endbonddihedral data for oy5 ay2 oy4 ay1
  249. Unable to find midbonddihedral data for oy5 ay2 oy4 ay1
  250. Unable to find angledihedral data for oy5 ay2 oy4 ay1
  251. Unable to find angleangledihedral data for oy5 ay2 oy4 ay1
  252. Unable to find endbonddihedral data for oy8 ay2 oy4 sy1
  253. Unable to find midbonddihedral data for oy8 ay2 oy4 sy1
  254. Unable to find angledihedral data for oy8 ay2 oy4 sy1
  255. Unable to find angleangledihedral data for oy8 ay2 oy4 sy1
  256. Unable to find endbonddihedral data for oy8 ay2 oy4 ay1
  257. Unable to find midbonddihedral data for oy8 ay2 oy4 ay1
  258. Unable to find angledihedral data for oy8 ay2 oy4 ay1
  259. Unable to find angleangledihedral data for oy8 ay2 oy4 ay1
  260. Unable to find endbonddihedral data for oy9 ay2 oy4 sy1
  261. Unable to find midbonddihedral data for oy9 ay2 oy4 sy1
  262. Unable to find angledihedral data for oy9 ay2 oy4 sy1
  263. Unable to find angleangledihedral data for oy9 ay2 oy4 sy1
  264. Unable to find endbonddihedral data for oy9 ay2 oy4 ay1
  265. Unable to find midbonddihedral data for oy9 ay2 oy4 ay1
  266. Unable to find angledihedral data for oy9 ay2 oy4 ay1
  267. Unable to find angleangledihedral data for oy9 ay2 oy4 ay1
  268. Unable to find endbonddihedral data for oy7 ay2 oy4 sy1
  269. Unable to find midbonddihedral data for oy7 ay2 oy4 sy1
  270. Unable to find angledihedral data for oy7 ay2 oy4 sy1
  271. Unable to find angleangledihedral data for oy7 ay2 oy4 sy1
  272. Unable to find endbonddihedral data for oy7 ay2 oy4 ay1
  273. Unable to find midbonddihedral data for oy7 ay2 oy4 ay1
  274. Unable to find angledihedral data for oy7 ay2 oy4 ay1
  275. Unable to find angleangledihedral data for oy7 ay2 oy4 ay1
  276. Unable to find endbonddihedral data for oy6 ay2 oy8 sy2
  277. Unable to find midbonddihedral data for oy6 ay2 oy8 sy2
  278. Unable to find angledihedral data for oy6 ay2 oy8 sy2
  279. Unable to find angleangledihedral data for oy6 ay2 oy8 sy2
  280. Unable to find endbonddihedral data for oy6 ay2 oy8 ay1
  281. Unable to find midbonddihedral data for oy6 ay2 oy8 ay1
  282. Unable to find angledihedral data for oy6 ay2 oy8 ay1
  283. Unable to find angleangledihedral data for oy6 ay2 oy8 ay1
  284. Unable to find endbonddihedral data for oy5 ay2 oy8 sy2
  285. Unable to find midbonddihedral data for oy5 ay2 oy8 sy2
  286. Unable to find angledihedral data for oy5 ay2 oy8 sy2
  287. Unable to find angleangledihedral data for oy5 ay2 oy8 sy2
  288. Unable to find endbonddihedral data for oy5 ay2 oy8 ay1
  289. Unable to find midbonddihedral data for oy5 ay2 oy8 ay1
  290. Unable to find angledihedral data for oy5 ay2 oy8 ay1
  291. Unable to find angleangledihedral data for oy5 ay2 oy8 ay1
  292. Unable to find endbonddihedral data for oy4 ay2 oy8 sy2
  293. Unable to find midbonddihedral data for oy4 ay2 oy8 sy2
  294. Unable to find angledihedral data for oy4 ay2 oy8 sy2
  295. Unable to find angleangledihedral data for oy4 ay2 oy8 sy2
  296. Unable to find endbonddihedral data for oy4 ay2 oy8 ay1
  297. Unable to find midbonddihedral data for oy4 ay2 oy8 ay1
  298. Unable to find angledihedral data for oy4 ay2 oy8 ay1
  299. Unable to find angleangledihedral data for oy4 ay2 oy8 ay1
  300. Unable to find endbonddihedral data for oy9 ay2 oy8 sy2
  301. Unable to find midbonddihedral data for oy9 ay2 oy8 sy2
  302. Unable to find angledihedral data for oy9 ay2 oy8 sy2
  303. Unable to find angleangledihedral data for oy9 ay2 oy8 sy2
  304. Unable to find endbonddihedral data for oy9 ay2 oy8 ay1
  305. Unable to find midbonddihedral data for oy9 ay2 oy8 ay1
  306. Unable to find angledihedral data for oy9 ay2 oy8 ay1
  307. Unable to find angleangledihedral data for oy9 ay2 oy8 ay1
  308. Unable to find endbonddihedral data for oy7 ay2 oy8 sy2
  309. Unable to find midbonddihedral data for oy7 ay2 oy8 sy2
  310. Unable to find angledihedral data for oy7 ay2 oy8 sy2
  311. Unable to find angleangledihedral data for oy7 ay2 oy8 sy2
  312. Unable to find endbonddihedral data for oy7 ay2 oy8 ay1
  313. Unable to find midbonddihedral data for oy7 ay2 oy8 ay1
  314. Unable to find angledihedral data for oy7 ay2 oy8 ay1
  315. Unable to find angleangledihedral data for oy7 ay2 oy8 ay1
  316. Unable to find endbonddihedral data for oy6 ay2 oy9 ay1
  317. Unable to find midbonddihedral data for oy6 ay2 oy9 ay1
  318. Unable to find angledihedral data for oy6 ay2 oy9 ay1
  319. Unable to find angleangledihedral data for oy6 ay2 oy9 ay1
  320. Unable to find endbonddihedral data for oy6 ay2 oy9 hoy
  321. Unable to find midbonddihedral data for oy6 ay2 oy9 hoy
  322. Unable to find angledihedral data for oy6 ay2 oy9 hoy
  323. Unable to find angleangledihedral data for oy6 ay2 oy9 hoy
  324. Unable to find endbonddihedral data for oy5 ay2 oy9 ay1
  325. Unable to find midbonddihedral data for oy5 ay2 oy9 ay1
  326. Unable to find angledihedral data for oy5 ay2 oy9 ay1
  327. Unable to find angleangledihedral data for oy5 ay2 oy9 ay1
  328. Unable to find endbonddihedral data for oy5 ay2 oy9 hoy
  329. Unable to find midbonddihedral data for oy5 ay2 oy9 hoy
  330. Unable to find angledihedral data for oy5 ay2 oy9 hoy
  331. Unable to find angleangledihedral data for oy5 ay2 oy9 hoy
  332. Unable to find endbonddihedral data for oy4 ay2 oy9 ay1
  333. Unable to find midbonddihedral data for oy4 ay2 oy9 ay1
  334. Unable to find angledihedral data for oy4 ay2 oy9 ay1
  335. Unable to find angleangledihedral data for oy4 ay2 oy9 ay1
  336. Unable to find endbonddihedral data for oy4 ay2 oy9 hoy
  337. Unable to find midbonddihedral data for oy4 ay2 oy9 hoy
  338. Unable to find angledihedral data for oy4 ay2 oy9 hoy
  339. Unable to find angleangledihedral data for oy4 ay2 oy9 hoy
  340. Unable to find endbonddihedral data for oy8 ay2 oy9 ay1
  341. Unable to find midbonddihedral data for oy8 ay2 oy9 ay1
  342. Unable to find angledihedral data for oy8 ay2 oy9 ay1
  343. Unable to find angleangledihedral data for oy8 ay2 oy9 ay1
  344. Unable to find endbonddihedral data for oy8 ay2 oy9 hoy
  345. Unable to find midbonddihedral data for oy8 ay2 oy9 hoy
  346. Unable to find angledihedral data for oy8 ay2 oy9 hoy
  347. Unable to find angleangledihedral data for oy8 ay2 oy9 hoy
  348. Unable to find endbonddihedral data for oy7 ay2 oy9 ay1
  349. Unable to find midbonddihedral data for oy7 ay2 oy9 ay1
  350. Unable to find angledihedral data for oy7 ay2 oy9 ay1
  351. Unable to find angleangledihedral data for oy7 ay2 oy9 ay1
  352. Unable to find endbonddihedral data for oy7 ay2 oy9 hoy
  353. Unable to find midbonddihedral data for oy7 ay2 oy9 hoy
  354. Unable to find angledihedral data for oy7 ay2 oy9 hoy
  355. Unable to find angleangledihedral data for oy7 ay2 oy9 hoy
  356. Unable to find endbonddihedral data for oy6 ay2 oy7 sy1
  357. Unable to find midbonddihedral data for oy6 ay2 oy7 sy1
  358. Unable to find angledihedral data for oy6 ay2 oy7 sy1
  359. Unable to find angleangledihedral data for oy6 ay2 oy7 sy1
  360. Unable to find endbonddihedral data for oy6 ay2 oy7 ay1
  361. Unable to find midbonddihedral data for oy6 ay2 oy7 ay1
  362. Unable to find angledihedral data for oy6 ay2 oy7 ay1
  363. Unable to find angleangledihedral data for oy6 ay2 oy7 ay1
  364. Unable to find endbonddihedral data for oy5 ay2 oy7 sy1
  365. Unable to find midbonddihedral data for oy5 ay2 oy7 sy1
  366. Unable to find angledihedral data for oy5 ay2 oy7 sy1
  367. Unable to find angleangledihedral data for oy5 ay2 oy7 sy1
  368. Unable to find endbonddihedral data for oy5 ay2 oy7 ay1
  369. Unable to find midbonddihedral data for oy5 ay2 oy7 ay1
  370. Unable to find angledihedral data for oy5 ay2 oy7 ay1
  371. Unable to find angleangledihedral data for oy5 ay2 oy7 ay1
  372. Unable to find endbonddihedral data for oy4 ay2 oy7 sy1
  373. Unable to find midbonddihedral data for oy4 ay2 oy7 sy1
  374. Unable to find angledihedral data for oy4 ay2 oy7 sy1
  375. Unable to find angleangledihedral data for oy4 ay2 oy7 sy1
  376. Unable to find endbonddihedral data for oy4 ay2 oy7 ay1
  377. Unable to find midbonddihedral data for oy4 ay2 oy7 ay1
  378. Unable to find angledihedral data for oy4 ay2 oy7 ay1
  379. Unable to find angleangledihedral data for oy4 ay2 oy7 ay1
  380. Unable to find endbonddihedral data for oy8 ay2 oy7 sy1
  381. Unable to find midbonddihedral data for oy8 ay2 oy7 sy1
  382. Unable to find angledihedral data for oy8 ay2 oy7 sy1
  383. Unable to find angleangledihedral data for oy8 ay2 oy7 sy1
  384. Unable to find endbonddihedral data for oy8 ay2 oy7 ay1
  385. Unable to find midbonddihedral data for oy8 ay2 oy7 ay1
  386. Unable to find angledihedral data for oy8 ay2 oy7 ay1
  387. Unable to find angleangledihedral data for oy8 ay2 oy7 ay1
  388. Unable to find endbonddihedral data for oy9 ay2 oy7 sy1
  389. Unable to find midbonddihedral data for oy9 ay2 oy7 sy1
  390. Unable to find angledihedral data for oy9 ay2 oy7 sy1
  391. Unable to find angleangledihedral data for oy9 ay2 oy7 sy1
  392. Unable to find endbonddihedral data for oy9 ay2 oy7 ay1
  393. Unable to find midbonddihedral data for oy9 ay2 oy7 ay1
  394. Unable to find angledihedral data for oy9 ay2 oy7 ay1
  395. Unable to find angleangledihedral data for oy9 ay2 oy7 ay1
  396. Unable to find endbonddihedral data for oy1 sy2 oy5 ay2
  397. Unable to find midbonddihedral data for oy1 sy2 oy5 ay2
  398. Unable to find angledihedral data for oy1 sy2 oy5 ay2
  399. Unable to find angleangledihedral data for oy1 sy2 oy5 ay2
  400. Unable to find endbonddihedral data for oy1 sy2 oy5 ay1
  401. Unable to find midbonddihedral data for oy1 sy2 oy5 ay1
  402. Unable to find angledihedral data for oy1 sy2 oy5 ay1
  403. Unable to find angleangledihedral data for oy1 sy2 oy5 ay1
  404. Unable to find endbonddihedral data for oy2 sy2 oy5 ay2
  405. Unable to find midbonddihedral data for oy2 sy2 oy5 ay2
  406. Unable to find angledihedral data for oy2 sy2 oy5 ay2
  407. Unable to find angleangledihedral data for oy2 sy2 oy5 ay2
  408. Unable to find endbonddihedral data for oy2 sy2 oy5 ay1
  409. Unable to find midbonddihedral data for oy2 sy2 oy5 ay1
  410. Unable to find angledihedral data for oy2 sy2 oy5 ay1
  411. Unable to find angleangledihedral data for oy2 sy2 oy5 ay1
  412. Unable to find endbonddihedral data for oy3 sy2 oy5 ay2
  413. Unable to find midbonddihedral data for oy3 sy2 oy5 ay2
  414. Unable to find angledihedral data for oy3 sy2 oy5 ay2
  415. Unable to find angleangledihedral data for oy3 sy2 oy5 ay2
  416. Unable to find endbonddihedral data for oy3 sy2 oy5 ay1
  417. Unable to find midbonddihedral data for oy3 sy2 oy5 ay1
  418. Unable to find angledihedral data for oy3 sy2 oy5 ay1
  419. Unable to find angleangledihedral data for oy3 sy2 oy5 ay1
  420. Unable to find endbonddihedral data for oy5 sy2 oy1 sy1
  421. Unable to find midbonddihedral data for oy5 sy2 oy1 sy1
  422. Unable to find angledihedral data for oy5 sy2 oy1 sy1
  423. Unable to find angleangledihedral data for oy5 sy2 oy1 sy1
  424. Unable to find endbonddihedral data for oy2 sy2 oy1 sy1
  425. Unable to find midbonddihedral data for oy2 sy2 oy1 sy1
  426. Unable to find angledihedral data for oy2 sy2 oy1 sy1
  427. Unable to find angleangledihedral data for oy2 sy2 oy1 sy1
  428. Unable to find endbonddihedral data for oy3 sy2 oy1 sy1
  429. Unable to find midbonddihedral data for oy3 sy2 oy1 sy1
  430. Unable to find angledihedral data for oy3 sy2 oy1 sy1
  431. Unable to find angleangledihedral data for oy3 sy2 oy1 sy1
  432. Unable to find endbonddihedral data for oy5 sy2 oy2 sy1
  433. Unable to find midbonddihedral data for oy5 sy2 oy2 sy1
  434. Unable to find angledihedral data for oy5 sy2 oy2 sy1
  435. Unable to find angleangledihedral data for oy5 sy2 oy2 sy1
  436. Unable to find endbonddihedral data for oy1 sy2 oy2 sy1
  437. Unable to find midbonddihedral data for oy1 sy2 oy2 sy1
  438. Unable to find angledihedral data for oy1 sy2 oy2 sy1
  439. Unable to find angleangledihedral data for oy1 sy2 oy2 sy1
  440. Unable to find endbonddihedral data for oy3 sy2 oy2 sy1
  441. Unable to find midbonddihedral data for oy3 sy2 oy2 sy1
  442. Unable to find angledihedral data for oy3 sy2 oy2 sy1
  443. Unable to find angleangledihedral data for oy3 sy2 oy2 sy1
  444. Unable to find endbonddihedral data for oy5 sy2 oy3 sy1
  445. Unable to find midbonddihedral data for oy5 sy2 oy3 sy1
  446. Unable to find angledihedral data for oy5 sy2 oy3 sy1
  447. Unable to find angleangledihedral data for oy5 sy2 oy3 sy1
  448. Unable to find endbonddihedral data for oy1 sy2 oy3 sy1
  449. Unable to find midbonddihedral data for oy1 sy2 oy3 sy1
  450. Unable to find angledihedral data for oy1 sy2 oy3 sy1
  451. Unable to find angleangledihedral data for oy1 sy2 oy3 sy1
  452. Unable to find endbonddihedral data for oy2 sy2 oy3 sy1
  453. Unable to find midbonddihedral data for oy2 sy2 oy3 sy1
  454. Unable to find angledihedral data for oy2 sy2 oy3 sy1
  455. Unable to find angleangledihedral data for oy2 sy2 oy3 sy1
  456. Unable to find endbonddihedral data for oy4 sy1 oy1 sy2
  457. Unable to find midbonddihedral data for oy4 sy1 oy1 sy2
  458. Unable to find angledihedral data for oy4 sy1 oy1 sy2
  459. Unable to find angleangledihedral data for oy4 sy1 oy1 sy2
  460. Unable to find endbonddihedral data for oy2 sy1 oy1 sy2
  461. Unable to find midbonddihedral data for oy2 sy1 oy1 sy2
  462. Unable to find angledihedral data for oy2 sy1 oy1 sy2
  463. Unable to find angleangledihedral data for oy2 sy1 oy1 sy2
  464. Unable to find endbonddihedral data for oy3 sy1 oy1 sy2
  465. Unable to find midbonddihedral data for oy3 sy1 oy1 sy2
  466. Unable to find angledihedral data for oy3 sy1 oy1 sy2
  467. Unable to find angleangledihedral data for oy3 sy1 oy1 sy2
  468. Unable to find endbonddihedral data for oy1 sy1 oy4 ay2
  469. Unable to find midbonddihedral data for oy1 sy1 oy4 ay2
  470. Unable to find angledihedral data for oy1 sy1 oy4 ay2
  471. Unable to find angleangledihedral data for oy1 sy1 oy4 ay2
  472. Unable to find endbonddihedral data for oy1 sy1 oy4 ay1
  473. Unable to find midbonddihedral data for oy1 sy1 oy4 ay1
  474. Unable to find angledihedral data for oy1 sy1 oy4 ay1
  475. Unable to find angleangledihedral data for oy1 sy1 oy4 ay1
  476. Unable to find endbonddihedral data for oy2 sy1 oy4 ay2
  477. Unable to find midbonddihedral data for oy2 sy1 oy4 ay2
  478. Unable to find angledihedral data for oy2 sy1 oy4 ay2
  479. Unable to find angleangledihedral data for oy2 sy1 oy4 ay2
  480. Unable to find endbonddihedral data for oy2 sy1 oy4 ay1
  481. Unable to find midbonddihedral data for oy2 sy1 oy4 ay1
  482. Unable to find angledihedral data for oy2 sy1 oy4 ay1
  483. Unable to find angleangledihedral data for oy2 sy1 oy4 ay1
  484. Unable to find endbonddihedral data for oy3 sy1 oy4 ay2
  485. Unable to find midbonddihedral data for oy3 sy1 oy4 ay2
  486. Unable to find angledihedral data for oy3 sy1 oy4 ay2
  487. Unable to find angleangledihedral data for oy3 sy1 oy4 ay2
  488. Unable to find endbonddihedral data for oy3 sy1 oy4 ay1
  489. Unable to find midbonddihedral data for oy3 sy1 oy4 ay1
  490. Unable to find angledihedral data for oy3 sy1 oy4 ay1
  491. Unable to find angleangledihedral data for oy3 sy1 oy4 ay1
  492. Unable to find endbonddihedral data for oy1 sy1 oy2 sy2
  493. Unable to find midbonddihedral data for oy1 sy1 oy2 sy2
  494. Unable to find angledihedral data for oy1 sy1 oy2 sy2
  495. Unable to find angleangledihedral data for oy1 sy1 oy2 sy2
  496. Unable to find endbonddihedral data for oy4 sy1 oy2 sy2
  497. Unable to find midbonddihedral data for oy4 sy1 oy2 sy2
  498. Unable to find angledihedral data for oy4 sy1 oy2 sy2
  499. Unable to find angleangledihedral data for oy4 sy1 oy2 sy2
  500. Unable to find endbonddihedral data for oy3 sy1 oy2 sy2
  501. Unable to find midbonddihedral data for oy3 sy1 oy2 sy2
  502. Unable to find angledihedral data for oy3 sy1 oy2 sy2
  503. Unable to find angleangledihedral data for oy3 sy1 oy2 sy2
  504. Unable to find endbonddihedral data for oy1 sy1 oy3 sy2
  505. Unable to find midbonddihedral data for oy1 sy1 oy3 sy2
  506. Unable to find angledihedral data for oy1 sy1 oy3 sy2
  507. Unable to find angleangledihedral data for oy1 sy1 oy3 sy2
  508. Unable to find endbonddihedral data for oy4 sy1 oy3 sy2
  509. Unable to find midbonddihedral data for oy4 sy1 oy3 sy2
  510. Unable to find angledihedral data for oy4 sy1 oy3 sy2
  511. Unable to find angleangledihedral data for oy4 sy1 oy3 sy2
  512. Unable to find endbonddihedral data for oy2 sy1 oy3 sy2
  513. Unable to find midbonddihedral data for oy2 sy1 oy3 sy2
  514. Unable to find angledihedral data for oy2 sy1 oy3 sy2
  515. Unable to find angleangledihedral data for oy2 sy1 oy3 sy2
  516. Unable to find endbonddihedral data for ay2 oy5 ay1 oy4
  517. Unable to find midbonddihedral data for ay2 oy5 ay1 oy4
  518. Unable to find angledihedral data for ay2 oy5 ay1 oy4
  519. Unable to find angleangledihedral data for ay2 oy5 ay1 oy4
  520. Unable to find endbonddihedral data for ay2 oy5 ay1 oy6
  521. Unable to find midbonddihedral data for ay2 oy5 ay1 oy6
  522. Unable to find angledihedral data for ay2 oy5 ay1 oy6
  523. Unable to find angleangledihedral data for ay2 oy5 ay1 oy6
  524. Unable to find endbonddihedral data for ay2 oy5 ay1 oy7
  525. Unable to find midbonddihedral data for ay2 oy5 ay1 oy7
  526. Unable to find angledihedral data for ay2 oy5 ay1 oy7
  527. Unable to find angleangledihedral data for ay2 oy5 ay1 oy7
  528. Unable to find endbonddihedral data for ay2 oy5 ay1 oy9
  529. Unable to find midbonddihedral data for ay2 oy5 ay1 oy9
  530. Unable to find angledihedral data for ay2 oy5 ay1 oy9
  531. Unable to find angleangledihedral data for ay2 oy5 ay1 oy9
  532. Unable to find endbonddihedral data for ay2 oy5 ay1 oy8
  533. Unable to find midbonddihedral data for ay2 oy5 ay1 oy8
  534. Unable to find angledihedral data for ay2 oy5 ay1 oy8
  535. Unable to find angleangledihedral data for ay2 oy5 ay1 oy8
  536. Unable to find endbonddihedral data for sy2 oy5 ay1 oy4
  537. Unable to find midbonddihedral data for sy2 oy5 ay1 oy4
  538. Unable to find angledihedral data for sy2 oy5 ay1 oy4
  539. Unable to find angleangledihedral data for sy2 oy5 ay1 oy4
  540. Unable to find endbonddihedral data for sy2 oy5 ay1 oy6
  541. Unable to find midbonddihedral data for sy2 oy5 ay1 oy6
  542. Unable to find angledihedral data for sy2 oy5 ay1 oy6
  543. Unable to find angleangledihedral data for sy2 oy5 ay1 oy6
  544. Unable to find endbonddihedral data for sy2 oy5 ay1 oy7
  545. Unable to find midbonddihedral data for sy2 oy5 ay1 oy7
  546. Unable to find angledihedral data for sy2 oy5 ay1 oy7
  547. Unable to find angleangledihedral data for sy2 oy5 ay1 oy7
  548. Unable to find endbonddihedral data for sy2 oy5 ay1 oy9
  549. Unable to find midbonddihedral data for sy2 oy5 ay1 oy9
  550. Unable to find angledihedral data for sy2 oy5 ay1 oy9
  551. Unable to find angleangledihedral data for sy2 oy5 ay1 oy9
  552. Unable to find endbonddihedral data for sy2 oy5 ay1 oy8
  553. Unable to find midbonddihedral data for sy2 oy5 ay1 oy8
  554. Unable to find angledihedral data for sy2 oy5 ay1 oy8
  555. Unable to find angleangledihedral data for sy2 oy5 ay1 oy8
  556. Unable to find endbonddihedral data for ay2 oy4 ay1 oy5
  557. Unable to find midbonddihedral data for ay2 oy4 ay1 oy5
  558. Unable to find angledihedral data for ay2 oy4 ay1 oy5
  559. Unable to find angleangledihedral data for ay2 oy4 ay1 oy5
  560. Unable to find endbonddihedral data for ay2 oy4 ay1 oy6
  561. Unable to find midbonddihedral data for ay2 oy4 ay1 oy6
  562. Unable to find angledihedral data for ay2 oy4 ay1 oy6
  563. Unable to find angleangledihedral data for ay2 oy4 ay1 oy6
  564. Unable to find endbonddihedral data for ay2 oy4 ay1 oy9
  565. Unable to find midbonddihedral data for ay2 oy4 ay1 oy9
  566. Unable to find angledihedral data for ay2 oy4 ay1 oy9
  567. Unable to find angleangledihedral data for ay2 oy4 ay1 oy9
  568. Unable to find endbonddihedral data for ay2 oy4 ay1 oy7
  569. Unable to find midbonddihedral data for ay2 oy4 ay1 oy7
  570. Unable to find angledihedral data for ay2 oy4 ay1 oy7
  571. Unable to find angleangledihedral data for ay2 oy4 ay1 oy7
  572. Unable to find endbonddihedral data for ay2 oy4 ay1 oy8
  573. Unable to find midbonddihedral data for ay2 oy4 ay1 oy8
  574. Unable to find angledihedral data for ay2 oy4 ay1 oy8
  575. Unable to find angleangledihedral data for ay2 oy4 ay1 oy8
  576. Unable to find endbonddihedral data for sy1 oy4 ay1 oy5
  577. Unable to find midbonddihedral data for sy1 oy4 ay1 oy5
  578. Unable to find angledihedral data for sy1 oy4 ay1 oy5
  579. Unable to find angleangledihedral data for sy1 oy4 ay1 oy5
  580. Unable to find endbonddihedral data for sy1 oy4 ay1 oy6
  581. Unable to find midbonddihedral data for sy1 oy4 ay1 oy6
  582. Unable to find angledihedral data for sy1 oy4 ay1 oy6
  583. Unable to find angleangledihedral data for sy1 oy4 ay1 oy6
  584. Unable to find endbonddihedral data for sy1 oy4 ay1 oy9
  585. Unable to find midbonddihedral data for sy1 oy4 ay1 oy9
  586. Unable to find angledihedral data for sy1 oy4 ay1 oy9
  587. Unable to find angleangledihedral data for sy1 oy4 ay1 oy9
  588. Unable to find endbonddihedral data for sy1 oy4 ay1 oy7
  589. Unable to find midbonddihedral data for sy1 oy4 ay1 oy7
  590. Unable to find angledihedral data for sy1 oy4 ay1 oy7
  591. Unable to find angleangledihedral data for sy1 oy4 ay1 oy7
  592. Unable to find endbonddihedral data for sy1 oy4 ay1 oy8
  593. Unable to find midbonddihedral data for sy1 oy4 ay1 oy8
  594. Unable to find angledihedral data for sy1 oy4 ay1 oy8
  595. Unable to find angleangledihedral data for sy1 oy4 ay1 oy8
  596. Unable to find endbonddihedral data for ay2 oy6 ay1 oy5
  597. Unable to find midbonddihedral data for ay2 oy6 ay1 oy5
  598. Unable to find angledihedral data for ay2 oy6 ay1 oy5
  599. Unable to find angleangledihedral data for ay2 oy6 ay1 oy5
  600. Unable to find endbonddihedral data for ay2 oy6 ay1 oy9
  601. Unable to find midbonddihedral data for ay2 oy6 ay1 oy9
  602. Unable to find angledihedral data for ay2 oy6 ay1 oy9
  603. Unable to find angleangledihedral data for ay2 oy6 ay1 oy9
  604. Unable to find endbonddihedral data for ay2 oy6 ay1 oy4
  605. Unable to find midbonddihedral data for ay2 oy6 ay1 oy4
  606. Unable to find angledihedral data for ay2 oy6 ay1 oy4
  607. Unable to find angleangledihedral data for ay2 oy6 ay1 oy4
  608. Unable to find endbonddihedral data for ay2 oy6 ay1 oy7
  609. Unable to find midbonddihedral data for ay2 oy6 ay1 oy7
  610. Unable to find angledihedral data for ay2 oy6 ay1 oy7
  611. Unable to find angleangledihedral data for ay2 oy6 ay1 oy7
  612. Unable to find endbonddihedral data for ay2 oy6 ay1 oy8
  613. Unable to find midbonddihedral data for ay2 oy6 ay1 oy8
  614. Unable to find angledihedral data for ay2 oy6 ay1 oy8
  615. Unable to find angleangledihedral data for ay2 oy6 ay1 oy8
  616. Unable to find endbonddihedral data for hoy oy6 ay1 oy5
  617. Unable to find midbonddihedral data for hoy oy6 ay1 oy5
  618. Unable to find angledihedral data for hoy oy6 ay1 oy5
  619. Unable to find angleangledihedral data for hoy oy6 ay1 oy5
  620. Unable to find endbonddihedral data for hoy oy6 ay1 oy9
  621. Unable to find midbonddihedral data for hoy oy6 ay1 oy9
  622. Unable to find angledihedral data for hoy oy6 ay1 oy9
  623. Unable to find angleangledihedral data for hoy oy6 ay1 oy9
  624. Unable to find endbonddihedral data for hoy oy6 ay1 oy4
  625. Unable to find midbonddihedral data for hoy oy6 ay1 oy4
  626. Unable to find angledihedral data for hoy oy6 ay1 oy4
  627. Unable to find angleangledihedral data for hoy oy6 ay1 oy4
  628. Unable to find endbonddihedral data for hoy oy6 ay1 oy7
  629. Unable to find midbonddihedral data for hoy oy6 ay1 oy7
  630. Unable to find angledihedral data for hoy oy6 ay1 oy7
  631. Unable to find angleangledihedral data for hoy oy6 ay1 oy7
  632. Unable to find endbonddihedral data for hoy oy6 ay1 oy8
  633. Unable to find midbonddihedral data for hoy oy6 ay1 oy8
  634. Unable to find angledihedral data for hoy oy6 ay1 oy8
  635. Unable to find angleangledihedral data for hoy oy6 ay1 oy8
  636. Unable to find endbonddihedral data for oy4 ay1 oy7 ay2
  637. Unable to find midbonddihedral data for oy4 ay1 oy7 ay2
  638. Unable to find angledihedral data for oy4 ay1 oy7 ay2
  639. Unable to find angleangledihedral data for oy4 ay1 oy7 ay2
  640. Unable to find endbonddihedral data for oy4 ay1 oy7 sy1
  641. Unable to find midbonddihedral data for oy4 ay1 oy7 sy1
  642. Unable to find angledihedral data for oy4 ay1 oy7 sy1
  643. Unable to find angleangledihedral data for oy4 ay1 oy7 sy1
  644. Unable to find endbonddihedral data for oy6 ay1 oy7 ay2
  645. Unable to find midbonddihedral data for oy6 ay1 oy7 ay2
  646. Unable to find angledihedral data for oy6 ay1 oy7 ay2
  647. Unable to find angleangledihedral data for oy6 ay1 oy7 ay2
  648. Unable to find endbonddihedral data for oy6 ay1 oy7 sy1
  649. Unable to find midbonddihedral data for oy6 ay1 oy7 sy1
  650. Unable to find angledihedral data for oy6 ay1 oy7 sy1
  651. Unable to find angleangledihedral data for oy6 ay1 oy7 sy1
  652. Unable to find endbonddihedral data for oy9 ay1 oy7 ay2
  653. Unable to find midbonddihedral data for oy9 ay1 oy7 ay2
  654. Unable to find angledihedral data for oy9 ay1 oy7 ay2
  655. Unable to find angleangledihedral data for oy9 ay1 oy7 ay2
  656. Unable to find endbonddihedral data for oy9 ay1 oy7 sy1
  657. Unable to find midbonddihedral data for oy9 ay1 oy7 sy1
  658. Unable to find angledihedral data for oy9 ay1 oy7 sy1
  659. Unable to find angleangledihedral data for oy9 ay1 oy7 sy1
  660. Unable to find endbonddihedral data for oy5 ay1 oy7 ay2
  661. Unable to find midbonddihedral data for oy5 ay1 oy7 ay2
  662. Unable to find angledihedral data for oy5 ay1 oy7 ay2
  663. Unable to find angleangledihedral data for oy5 ay1 oy7 ay2
  664. Unable to find endbonddihedral data for oy5 ay1 oy7 sy1
  665. Unable to find midbonddihedral data for oy5 ay1 oy7 sy1
  666. Unable to find angledihedral data for oy5 ay1 oy7 sy1
  667. Unable to find angleangledihedral data for oy5 ay1 oy7 sy1
  668. Unable to find endbonddihedral data for oy8 ay1 oy7 ay2
  669. Unable to find midbonddihedral data for oy8 ay1 oy7 ay2
  670. Unable to find angledihedral data for oy8 ay1 oy7 ay2
  671. Unable to find angleangledihedral data for oy8 ay1 oy7 ay2
  672. Unable to find endbonddihedral data for oy8 ay1 oy7 sy1
  673. Unable to find midbonddihedral data for oy8 ay1 oy7 sy1
  674. Unable to find angledihedral data for oy8 ay1 oy7 sy1
  675. Unable to find angleangledihedral data for oy8 ay1 oy7 sy1
  676. Unable to find endbonddihedral data for oy4 ay1 oy9 hoy
  677. Unable to find midbonddihedral data for oy4 ay1 oy9 hoy
  678. Unable to find angledihedral data for oy4 ay1 oy9 hoy
  679. Unable to find angleangledihedral data for oy4 ay1 oy9 hoy
  680. Unable to find endbonddihedral data for oy4 ay1 oy9 ay2
  681. Unable to find midbonddihedral data for oy4 ay1 oy9 ay2
  682. Unable to find angledihedral data for oy4 ay1 oy9 ay2
  683. Unable to find angleangledihedral data for oy4 ay1 oy9 ay2
  684. Unable to find endbonddihedral data for oy6 ay1 oy9 hoy
  685. Unable to find midbonddihedral data for oy6 ay1 oy9 hoy
  686. Unable to find angledihedral data for oy6 ay1 oy9 hoy
  687. Unable to find angleangledihedral data for oy6 ay1 oy9 hoy
  688. Unable to find endbonddihedral data for oy6 ay1 oy9 ay2
  689. Unable to find midbonddihedral data for oy6 ay1 oy9 ay2
  690. Unable to find angledihedral data for oy6 ay1 oy9 ay2
  691. Unable to find angleangledihedral data for oy6 ay1 oy9 ay2
  692. Unable to find endbonddihedral data for oy7 ay1 oy9 hoy
  693. Unable to find midbonddihedral data for oy7 ay1 oy9 hoy
  694. Unable to find angledihedral data for oy7 ay1 oy9 hoy
  695. Unable to find angleangledihedral data for oy7 ay1 oy9 hoy
  696. Unable to find endbonddihedral data for oy7 ay1 oy9 ay2
  697. Unable to find midbonddihedral data for oy7 ay1 oy9 ay2
  698. Unable to find angledihedral data for oy7 ay1 oy9 ay2
  699. Unable to find angleangledihedral data for oy7 ay1 oy9 ay2
  700. Unable to find endbonddihedral data for oy5 ay1 oy9 hoy
  701. Unable to find midbonddihedral data for oy5 ay1 oy9 hoy
  702. Unable to find angledihedral data for oy5 ay1 oy9 hoy
  703. Unable to find angleangledihedral data for oy5 ay1 oy9 hoy
  704. Unable to find endbonddihedral data for oy5 ay1 oy9 ay2
  705. Unable to find midbonddihedral data for oy5 ay1 oy9 ay2
  706. Unable to find angledihedral data for oy5 ay1 oy9 ay2
  707. Unable to find angleangledihedral data for oy5 ay1 oy9 ay2
  708. Unable to find endbonddihedral data for oy8 ay1 oy9 hoy
  709. Unable to find midbonddihedral data for oy8 ay1 oy9 hoy
  710. Unable to find angledihedral data for oy8 ay1 oy9 hoy
  711. Unable to find angleangledihedral data for oy8 ay1 oy9 hoy
  712. Unable to find endbonddihedral data for oy8 ay1 oy9 ay2
  713. Unable to find midbonddihedral data for oy8 ay1 oy9 ay2
  714. Unable to find angledihedral data for oy8 ay1 oy9 ay2
  715. Unable to find angleangledihedral data for oy8 ay1 oy9 ay2
  716. Unable to find endbonddihedral data for oy4 ay1 oy8 ay2
  717. Unable to find midbonddihedral data for oy4 ay1 oy8 ay2
  718. Unable to find angledihedral data for oy4 ay1 oy8 ay2
  719. Unable to find angleangledihedral data for oy4 ay1 oy8 ay2
  720. Unable to find endbonddihedral data for oy4 ay1 oy8 sy2
  721. Unable to find midbonddihedral data for oy4 ay1 oy8 sy2
  722. Unable to find angledihedral data for oy4 ay1 oy8 sy2
  723. Unable to find angleangledihedral data for oy4 ay1 oy8 sy2
  724. Unable to find endbonddihedral data for oy6 ay1 oy8 ay2
  725. Unable to find midbonddihedral data for oy6 ay1 oy8 ay2
  726. Unable to find angledihedral data for oy6 ay1 oy8 ay2
  727. Unable to find angleangledihedral data for oy6 ay1 oy8 ay2
  728. Unable to find endbonddihedral data for oy6 ay1 oy8 sy2
  729. Unable to find midbonddihedral data for oy6 ay1 oy8 sy2
  730. Unable to find angledihedral data for oy6 ay1 oy8 sy2
  731. Unable to find angleangledihedral data for oy6 ay1 oy8 sy2
  732. Unable to find endbonddihedral data for oy7 ay1 oy8 ay2
  733. Unable to find midbonddihedral data for oy7 ay1 oy8 ay2
  734. Unable to find angledihedral data for oy7 ay1 oy8 ay2
  735. Unable to find angleangledihedral data for oy7 ay1 oy8 ay2
  736. Unable to find endbonddihedral data for oy7 ay1 oy8 sy2
  737. Unable to find midbonddihedral data for oy7 ay1 oy8 sy2
  738. Unable to find angledihedral data for oy7 ay1 oy8 sy2
  739. Unable to find angleangledihedral data for oy7 ay1 oy8 sy2
  740. Unable to find endbonddihedral data for oy9 ay1 oy8 ay2
  741. Unable to find midbonddihedral data for oy9 ay1 oy8 ay2
  742. Unable to find angledihedral data for oy9 ay1 oy8 ay2
  743. Unable to find angleangledihedral data for oy9 ay1 oy8 ay2
  744. Unable to find endbonddihedral data for oy9 ay1 oy8 sy2
  745. Unable to find midbonddihedral data for oy9 ay1 oy8 sy2
  746. Unable to find angledihedral data for oy9 ay1 oy8 sy2
  747. Unable to find angleangledihedral data for oy9 ay1 oy8 sy2
  748. Unable to find endbonddihedral data for oy5 ay1 oy8 ay2
  749. Unable to find midbonddihedral data for oy5 ay1 oy8 ay2
  750. Unable to find angledihedral data for oy5 ay1 oy8 ay2
  751. Unable to find angleangledihedral data for oy5 ay1 oy8 ay2
  752. Unable to find endbonddihedral data for oy5 ay1 oy8 sy2
  753. Unable to find midbonddihedral data for oy5 ay1 oy8 sy2
  754. Unable to find angledihedral data for oy5 ay1 oy8 sy2
  755. Unable to find angleangledihedral data for oy5 ay1 oy8 sy2
  756. Unable to find endbonddihedral data for oy3 sy2 oy8 ay2
  757. Unable to find midbonddihedral data for oy3 sy2 oy8 ay2
  758. Unable to find angledihedral data for oy3 sy2 oy8 ay2
  759. Unable to find angleangledihedral data for oy3 sy2 oy8 ay2
  760. Unable to find endbonddihedral data for oy3 sy2 oy8 ay1
  761. Unable to find midbonddihedral data for oy3 sy2 oy8 ay1
  762. Unable to find angledihedral data for oy3 sy2 oy8 ay1
  763. Unable to find angleangledihedral data for oy3 sy2 oy8 ay1
  764. Unable to find endbonddihedral data for oy1 sy2 oy8 ay2
  765. Unable to find midbonddihedral data for oy1 sy2 oy8 ay2
  766. Unable to find angledihedral data for oy1 sy2 oy8 ay2
  767. Unable to find angleangledihedral data for oy1 sy2 oy8 ay2
  768. Unable to find endbonddihedral data for oy1 sy2 oy8 ay1
  769. Unable to find midbonddihedral data for oy1 sy2 oy8 ay1
  770. Unable to find angledihedral data for oy1 sy2 oy8 ay1
  771. Unable to find angleangledihedral data for oy1 sy2 oy8 ay1
  772. Unable to find endbonddihedral data for oy2 sy2 oy8 ay2
  773. Unable to find midbonddihedral data for oy2 sy2 oy8 ay2
  774. Unable to find angledihedral data for oy2 sy2 oy8 ay2
  775. Unable to find angleangledihedral data for oy2 sy2 oy8 ay2
  776. Unable to find endbonddihedral data for oy2 sy2 oy8 ay1
  777. Unable to find midbonddihedral data for oy2 sy2 oy8 ay1
  778. Unable to find angledihedral data for oy2 sy2 oy8 ay1
  779. Unable to find angleangledihedral data for oy2 sy2 oy8 ay1
  780. Unable to find endbonddihedral data for oy8 sy2 oy3 sy1
  781. Unable to find midbonddihedral data for oy8 sy2 oy3 sy1
  782. Unable to find angledihedral data for oy8 sy2 oy3 sy1
  783. Unable to find angleangledihedral data for oy8 sy2 oy3 sy1
  784. Unable to find endbonddihedral data for oy8 sy2 oy1 sy1
  785. Unable to find midbonddihedral data for oy8 sy2 oy1 sy1
  786. Unable to find angledihedral data for oy8 sy2 oy1 sy1
  787. Unable to find angleangledihedral data for oy8 sy2 oy1 sy1
  788. Unable to find endbonddihedral data for oy8 sy2 oy2 sy1
  789. Unable to find midbonddihedral data for oy8 sy2 oy2 sy1
  790. Unable to find angledihedral data for oy8 sy2 oy2 sy1
  791. Unable to find angleangledihedral data for oy8 sy2 oy2 sy1
  792. Unable to find endbonddihedral data for oy7 sy1 oy1 sy2
  793. Unable to find midbonddihedral data for oy7 sy1 oy1 sy2
  794. Unable to find angledihedral data for oy7 sy1 oy1 sy2
  795. Unable to find angleangledihedral data for oy7 sy1 oy1 sy2
  796. Unable to find endbonddihedral data for oy1 sy1 oy7 ay2
  797. Unable to find midbonddihedral data for oy1 sy1 oy7 ay2
  798. Unable to find angledihedral data for oy1 sy1 oy7 ay2
  799. Unable to find angleangledihedral data for oy1 sy1 oy7 ay2
  800. Unable to find endbonddihedral data for oy1 sy1 oy7 ay1
  801. Unable to find midbonddihedral data for oy1 sy1 oy7 ay1
  802. Unable to find angledihedral data for oy1 sy1 oy7 ay1
  803. Unable to find angleangledihedral data for oy1 sy1 oy7 ay1
  804. Unable to find endbonddihedral data for oy2 sy1 oy7 ay2
  805. Unable to find midbonddihedral data for oy2 sy1 oy7 ay2
  806. Unable to find angledihedral data for oy2 sy1 oy7 ay2
  807. Unable to find angleangledihedral data for oy2 sy1 oy7 ay2
  808. Unable to find endbonddihedral data for oy2 sy1 oy7 ay1
  809. Unable to find midbonddihedral data for oy2 sy1 oy7 ay1
  810. Unable to find angledihedral data for oy2 sy1 oy7 ay1
  811. Unable to find angleangledihedral data for oy2 sy1 oy7 ay1
  812. Unable to find endbonddihedral data for oy3 sy1 oy7 ay2
  813. Unable to find midbonddihedral data for oy3 sy1 oy7 ay2
  814. Unable to find angledihedral data for oy3 sy1 oy7 ay2
  815. Unable to find angleangledihedral data for oy3 sy1 oy7 ay2
  816. Unable to find endbonddihedral data for oy3 sy1 oy7 ay1
  817. Unable to find midbonddihedral data for oy3 sy1 oy7 ay1
  818. Unable to find angledihedral data for oy3 sy1 oy7 ay1
  819. Unable to find angleangledihedral data for oy3 sy1 oy7 ay1
  820. Unable to find endbonddihedral data for oy7 sy1 oy2 sy2
  821. Unable to find midbonddihedral data for oy7 sy1 oy2 sy2
  822. Unable to find angledihedral data for oy7 sy1 oy2 sy2
  823. Unable to find angleangledihedral data for oy7 sy1 oy2 sy2
  824. Unable to find endbonddihedral data for oy7 sy1 oy3 sy2
  825. Unable to find midbonddihedral data for oy7 sy1 oy3 sy2
  826. Unable to find angledihedral data for oy7 sy1 oy3 sy2
  827. Unable to find angleangledihedral data for oy7 sy1 oy3 sy2
  828. Unable to find oop data for ay2 oy5 sy2 ay1
  829. Unable to find oop data for ay2 oy4 sy1 ay1
  830. Unable to find oop data for ay2 oy6 ay1 hoy
  831. Unable to find oop data for ay2 oy8 sy2 ay1
  832. Unable to find oop data for ay2 oy7 sy1 ay1
  833. Unable to find oop data for ay2 oy9 ay1 hoy
  834. Unable to find angleangle data for ay2 oy5 sy2 ay1
  835. Unable to find angleangle data for ay2 oy4 sy1 ay1
  836. Unable to find angleangle data for ay2 oy6 ay1 hoy
  837. Unable to find angleangle data for ay2 oy8 sy2 ay1
  838. Unable to find angleangle data for ay2 oy7 sy1 ay1
  839. Unable to find angleangle data for ay2 oy9 ay1 hoy
  840. Unable to find angleangle data for oy5 ay2 oy4 oy6
  841. Unable to find angleangle data for oy5 ay2 oy6 oy8
  842. Unable to find angleangle data for oy5 ay2 oy6 oy9
  843. Unable to find angleangle data for oy5 ay2 oy6 oy7
  844. Unable to find angleangle data for oy4 ay2 oy6 oy8
  845. Unable to find angleangle data for oy4 ay2 oy6 oy9
  846. Unable to find angleangle data for oy4 ay2 oy6 oy7
  847. Unable to find angleangle data for oy6 ay2 oy8 oy9
  848. Unable to find angleangle data for oy6 ay2 oy8 oy7
  849. Unable to find angleangle data for oy6 ay2 oy7 oy9
  850. Unable to find angleangle data for oy5 ay2 oy4 oy8
  851. Unable to find angleangle data for oy5 ay2 oy4 oy9
  852. Unable to find angleangle data for oy5 ay2 oy4 oy7
  853. Unable to find angleangle data for oy5 ay2 oy8 oy9
  854. Unable to find angleangle data for oy5 ay2 oy8 oy7
  855. Unable to find angleangle data for oy5 ay2 oy7 oy9
  856. Unable to find angleangle data for oy4 ay2 oy8 oy9
  857. Unable to find angleangle data for oy4 ay2 oy8 oy7
  858. Unable to find angleangle data for oy4 ay2 oy7 oy9
  859. Unable to find angleangle data for oy8 ay2 oy7 oy9
  860. Unable to find angleangle data for oy5 sy2 oy1 oy2
  861. Unable to find angleangle data for oy5 sy2 oy3 oy1
  862. Unable to find angleangle data for oy5 sy2 oy3 oy2
  863. Unable to find angleangle data for oy3 sy2 oy1 oy2
  864. Unable to find angleangle data for oy4 sy1 oy1 oy2
  865. Unable to find angleangle data for oy4 sy1 oy3 oy1
  866. Unable to find angleangle data for oy3 sy1 oy1 oy2
  867. Unable to find angleangle data for oy4 sy1 oy3 oy2
  868. Unable to find angleangle data for oy4 ay1 oy6 oy7
  869. Unable to find angleangle data for oy4 ay1 oy6 oy9
  870. Unable to find angleangle data for oy5 ay1 oy4 oy6
  871. Unable to find angleangle data for oy4 ay1 oy6 oy8
  872. Unable to find angleangle data for oy4 ay1 oy7 oy9
  873. Unable to find angleangle data for oy5 ay1 oy4 oy7
  874. Unable to find angleangle data for oy4 ay1 oy8 oy7
  875. Unable to find angleangle data for oy5 ay1 oy4 oy9
  876. Unable to find angleangle data for oy4 ay1 oy8 oy9
  877. Unable to find angleangle data for oy5 ay1 oy4 oy8
  878. Unable to find angleangle data for oy6 ay1 oy7 oy9
  879. Unable to find angleangle data for oy5 ay1 oy6 oy7
  880. Unable to find angleangle data for oy6 ay1 oy8 oy7
  881. Unable to find angleangle data for oy5 ay1 oy6 oy9
  882. Unable to find angleangle data for oy6 ay1 oy8 oy9
  883. Unable to find angleangle data for oy5 ay1 oy6 oy8
  884. Unable to find angleangle data for oy5 ay1 oy7 oy9
  885. Unable to find angleangle data for oy8 ay1 oy7 oy9
  886. Unable to find angleangle data for oy5 ay1 oy8 oy7
  887. Unable to find angleangle data for oy5 ay1 oy8 oy9
  888. Unable to find angleangle data for oy3 sy2 oy1 oy8
  889. Unable to find angleangle data for oy3 sy2 oy2 oy8
  890. Unable to find angleangle data for oy1 sy2 oy2 oy8
  891. Unable to find angleangle data for oy1 sy1 oy2 oy7
  892. Unable to find angleangle data for oy3 sy1 oy1 oy7
  893. Unable to find angleangle data for oy3 sy1 oy2 oy7

  895. Check parameters for internal consistency
  896. Writing LAMMPS data file pyrophyllite_unit_cell.data for Class II force field

  898. Normal program termination

  900. Cleaning temporary files.

  902. Three files have been created: pyrophyllite_unit_cell.itp, pyrophyllite_unit_cell.gro and system.top.
  903. (base) [root@localhost interfaceff2gro]#
复制代码


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yjmaxpayne

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发表于 Post on 2019-7-28 12:14:00 | 只看该作者 Only view this author
阿di达思 发表于 2019-7-28 11:36
多谢老师指点。转化过程中提示无法获取各种数据，但是最后提示任务正常终止。您看一下，我最后得出的文件 ...

这个程序借用了msi2lammps，需要先调用msi2lammps转换car和mdf结构组合。错误主要是msi2lammps转换成data格式文件的时候导致的。需要在msi2lammps之后加 -i 跳过错误输出.data文件。 另外，建议仔细读一下inteface2gro的源代码，python语言，找调用msi2lammps那行，在命令行末尾加入 -i 。

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IamHK

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发表于 Post on 2021-3-16 21:36:47 | 只看该作者 Only view this author
老师您好，请问使用Interface力场生成sio2的拓扑文件，其中itp文件中自带各个原子的电荷，那我是否可以直接使用该原子电荷？或是还是需要自己去计算resp电荷？谢谢。
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Lacrimosa

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Nerv
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发表于 Post on 2021-3-16 22:06:45 | 只看该作者 Only view this author
IamHK 发表于 2021-3-16 21:36
老师您好，请问使用Interface力场生成sio2的拓扑文件，其中itp文件中自带各个原子的电荷，那我是否可以直接 ...

二氧化硅是固体, 没必要用RESP电荷, 用力场本身的电荷就很好
God's in his heaven,all is right with the world
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Lacrimosa

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发表于 Post on 2021-3-16 22:08:01 | 只看该作者 Only view this author
Lacrimosa 发表于 2021-3-16 22:06
二氧化硅是固体, 没必要用RESP电荷, 用力场本身的电荷就很好

dx.doi.org/10.1021/cm500365c | Chem. Mater. 2014, 26, 2647−2658
具体可以看这里
God's in his heaven,all is right with the world
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lige1018

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发表于 Post on 2022-10-14 23:50:24 | 只看该作者 Only view this author
Lacrimosa 发表于 2021-3-16 22:08
dx.doi.org/10.1021/cm500365c | Chem. Mater. 2014, 26, 2647−2658
具体可以看这里

您好，我现在在用这个脚本生成金属表面的坐标文件和top文件，输入文件我是用的MS库里面自带的金属car和mdf，因为是car里面只有四个原子-原胞，所以生成的gro和itp里面也只有四个原子，请问我如何用我自己创建的表面生成相应的top文件呢？
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Lacrimosa

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发表于 Post on 2022-10-15 14:11:19 | 只看该作者 Only view this author
lige1018 发表于 2022-10-14 23:50
您好，我现在在用这个脚本生成金属表面的坐标文件和top文件，输入文件我是用的MS库里面自带的金属car和md ...

金属用的是什么势函数呀？如果是LJ直接添加到[atomtypes]这一项里, 然后随便找个ions.itp对照着手动写个itp就能用了。
God's in his heaven,all is right with the world
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lige1018

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发表于 Post on 2022-10-16 21:33:24 | 只看该作者 Only view this author
Lacrimosa 发表于 2022-10-15 14:11
金属用的是什么势函数呀？如果是LJ直接添加到[atomtypes]这一项里, 然后随便找个ions.itp对照着手动写个i ...

我是金属表面，全部都是0价的金属原子，我用IFF这个库生成了
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