分子动力学报错 求助！！！

数形结合

求助top文件和gro文件跑出来说原子对应不上 但是操作都是按照规范流程来的
atom name 2 in topol.top and glp1_solv.gro does not match (H1 - CA)
atom name 2 in topol.top and glp1_solv.gro does not match (H1 - CA)

atom name 3 in topol.top and glp1_solv.gro does not match (H2 - C)

atom name 3 in topol.top and glp1_solv.gro does not match (H2 - C)

atom name 4 in topol.top and glp1_solv.gro does not match (H3 - O)

atom name 4 in topol.top and glp1_solv.gro does not match (H3 - O)

atom name 5 in topol.top and glp1_solv.gro does not match (CA - CB)

atom name 5 in topol.top and glp1_solv.gro does not match (CA - CB)

atom name 6 in topol.top and glp1_solv.gro does not match (HA - CG)

atom name 6 in topol.top and glp1_solv.gro does not match (HA - CG)

atom name 7 in topol.top and glp1_solv.gro does not match (CB - ND1)

atom name 7 in topol.top and glp1_solv.gro does not match (CB - ND1)

atom name 8 in topol.top and glp1_solv.gro does not match (HB1 - CD2)

atom name 8 in topol.top and glp1_solv.gro does not match (HB1 - CD2)

atom name 9 in topol.top and glp1_solv.gro does not match (HB2 - CE1)

atom name 9 in topol.top and glp1_solv.gro does not match (HB2 - CE1)

atom name 10 in topol.top and glp1_solv.gro does not match (CG - NE2)

atom name 10 in topol.top and glp1_solv.gro does not match (CG - NE2)

atom name 11 in topol.top and glp1_solv.gro does not match (ND1 - H1)

atom name 11 in topol.top and glp1_solv.gro does not match (ND1 - H1)

atom name 12 in topol.top and glp1_solv.gro does not match (CE1 - H2)

atom name 12 in topol.top and glp1_solv.gro does not match (CE1 - H2)

atom name 13 in topol.top and glp1_solv.gro does not match (HE1 - H3)

atom name 13 in topol.top and glp1_solv.gro does not match (HE1 - H3)

atom name 14 in topol.top and glp1_solv.gro does not match (NE2 - HA)

atom name 14 in topol.top and glp1_solv.gro does not match (NE2 - HA)

atom name 15 in topol.top and glp1_solv.gro does not match (HE2 - HB2)

atom name 15 in topol.top and glp1_solv.gro does not match (HE2 - HB2)

atom name 16 in topol.top and glp1_solv.gro does not match (CD2 - HB3)

atom name 16 in topol.top and glp1_solv.gro does not match (CD2 - HB3)

atom name 17 in topol.top and glp1_solv.gro does not match (HD2 - HD1)

atom name 17 in topol.top and glp1_solv.gro does not match (HD2 - HD1)

atom name 18 in topol.top and glp1_solv.gro does not match (C - HD2)

atom name 18 in topol.top and glp1_solv.gro does not match (C - HD2)

atom name 19 in topol.top and glp1_solv.gro does not match (O - HE1)

atom name 19 in topol.top and glp1_solv.gro does not match (O - HE1)

atom name 21 in topol.top and glp1_solv.gro does not match (H - CA)

atom name 21 in topol.top and glp1_solv.gro does not match (H - CA)

atom name 22 in topol.top and glp1_solv.gro does not match (CA - C)

atom name 22 in topol.top and glp1_solv.gro does not match (CA - C)

(more than 20 non-matching atom names)

(more than 20 non-matching atom names)

WARNING 2 [file topol.top, line 4368]:
  1343 non-matching atom names
  atom names from topol.top will be used
  atom names from glp1_solv.gro will be ignored

student0618

规范流程是什么？ 什么实际内容都没，连力场也没说谁能猜出来？

要先按置顶帖改好贴文哦


发帖时务必注意恰当填写标题！！！
http://bbs.keinsci.com/forum.php ... 8&fromuid=64740
(出处: 计算化学公社)

在网上求助计算化学问题时的注意事项
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=57&fromuid=64740
(出处: 计算化学公社)

牧生

http://bbs.keinsci.com/thread-19761-1-1.html

第四楼