标题: 固液体系 能量最小化时报错There are inconsistent shifts over periodic boundaries [打印本页] 作者Author: 云月有期 时间: 2026-3-4 17:07 标题: 固液体系 能量最小化时报错There are inconsistent shifts over periodic boundaries 诸位大佬好 鄙人做了一个固液体系 底部是无机晶面 1440个原子 上面的液体体系时有机酸溶液（包括水分子 使用opc3模型 草酸根 草酸氢根 和水合氢离子）在进行能量最小化时出现了如下错误
Fatal error:
There are inconsistent shifts over periodic boundaries in a molecule type
consisting of 1440 atoms. The longest distance involved in such interactions
is 2.017 nm which is above half the box length. Either you have excessively
large distances between atoms in bonded interactions or your system is
exploding.