packmol填充分子，三明治界面模型，GROMACS跑动力学崩溃

模小助

这是一个比较典型的计算异常，把关键信息整理出来讨论一下。

这是GROMACS报错信息There are inconsistent shifts over periodic boundaries in a molecule type consisting of 3 atoms.The longest distance involved in such interactions is 5.411 nm which is above half the box length.Either you have excessively large distances between a……

主要想确认：这个现象通常应该优先检查哪些文件或参数，怎样定位根因？