How can i go on and kill this fatal error?

srwjp001 · 发表于 Post on 2021-8-19 14:16:30

Hello, thank you for open this SOS page.

I used

gmx grompp -f eq.mdp -c em.gro -p mix.top -o eq.tpr
to practice water / ethanol system

BUT, gmx gave me back

Fatal error:
Group ethanol referenced in the .mdp file was not found in the index file.
Group names must match either [moleculetype] names or custom index group
names, in which case you must supply an index file to the '-n' option
of grompp.

Could you give me one hand?

sobereva · 发表于 Post on 2021-8-20 07:14:52

程序不认识ethanol这个group，不知道指什么
自己建立索引文件，在里面定义叫ethanol的组，grompp的时候-n指定这个索引文件

srwjp001 · 发表于 Post on 2021-8-20 07:50:15

sobereva 发表于 2021-8-20 07:14
程序不认识ethanol这个group，不知道指什么
自己建立索引文件，在里面定义叫ethanol的组，grompp的时候-n ...

Thank you Sob, you are so kind.

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[GROMACS] How can i go on and kill this fatal error?