标题: 分子动力学报错 求助！！！ [打印本页] 作者Author: 数形结合 时间: 7 hour ago 标题: 分子动力学报错 求助！！！ 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
作者Author: student0618 时间: 5 hour ago
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？