How can i treat the itp file

srwjp001 · 发表于 Post on 2021-8-18 15:25:57

本帖最后由 srwjp001 于 2021-8-18 16:46 编辑

Fatal error:
Syntax error - File ethanol.itp, line 3
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes

牧生 · 发表于 Post on 2021-8-18 15:56:50

本帖最后由牧生于 2021-8-18 15:59 编辑

Cut the content of [atomtypes] in ethanol.itp to ffnonbonded.itp, and make sure that [atomtypes] only appears once

srwjp001 · 发表于 Post on 2021-8-18 16:07:49

牧生发表于 2021-8-18 15:56
Cut the content of [atomtypes] in ethanol.itp to ffnonbonded.itp, and make sure that [atomtypes] on ...

Thank you ffnonbonded.itp means that one in /share/top dir?

牧生 · 发表于 Post on 2021-8-18 16:08:56

srwjp001 发表于 2021-8-18 16:07
Thank you ffnonbonded.itp means that one in /share/top dir?

just try

srwjp001 · 发表于 Post on 2021-8-18 17:53:12

牧生发表于 2021-8-18 16:08
just try

I tryed oplsaa.ff. But it gave me back new error. like ERROR 1 [file ethanol.itp, line 11]:
Atomtype oh not found

牧生 · 发表于 Post on 2021-8-18 20:18:19

srwjp001 发表于 2021-8-18 17:53
I tryed oplsaa.ff. But it gave me back new error. like ERROR 1 [file ethanol.itp, line 11]:
At ...

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[GROMACS] How can i treat the itp file