ssyangchen 发表于 2017-7-7 11:46:56

gromacs做nvt时体系未平衡

报错信息如下:
Fatal error:
2 particles communicated to PME rank 1 are more than 2/3 times the cut-off out
of the domain decomposition cell of their charge group in dimension x.
This usually means that your system is not well equilibrated.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
有重新做了几次em,还是不行,在下新手一个,麻烦各位大佬帮帮忙

ZSF 发表于 2017-10-27 17:18:39

em的结果是什么样的呢,你重复em的时候,有没有延长em步数呢?方便的话,麻烦附上em.log和nvt.log,最好还有nvt.mdp:)
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