相互作用能分析时生成tpr文件报错

moiraaa

各位老师好，我是想做相互作用能分析，在第一步生成tpr文件时发生了报错，我的命令是gmx grompp -c mdd.gro -p t1.top -f md.mdp -n group.ndx -t md.cpt -o md2.tpr
这个是报错信息：
Fatal error:
Group system referenced in the .mdp file was not found in the list of index
groups.
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.

For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/curre ... un-time-errors.html
请各位老师指导一下怎么解决这个问题

KazusaT

翻译翻译什么叫“Group system referenced in the .mdp file was not found in the list of index groups.”

sobereva

你提供的ndx文件里没有叫system的组

甭写完全多余的fouerierspacing = 0.16

moiraaa

KazusaT 发表于 2025-11-26 22:57
翻译翻译什么叫“Group system referenced in the .mdp file was not found in the list of index groups. ...

好的，谢谢老师

moiraaa

sobereva 发表于 2025-11-27 03:34
你提供的ndx文件里没有叫system的组

甭写完全多余的fouerierspacing = 0.16

学到啦，谢谢社长！