标题: 跑能量最小化的时候出现分子成键作用的原子间距大于盒子边长一半 [打印本页] 作者Author: 哈哈哈楚 时间: yesterday 18:18 标题: 跑能量最小化的时候出现分子成键作用的原子间距大于盒子边长一半 各位老师好！
有个问题请教一下，就是跑能量最小化的时候出现分子成键作用的原子间距大于盒子边长的一半，不知道为什么会出现这个情况，恳求各位大佬指正。
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Fatal error:
There are inconsistent shifts over periodic boundaries in a molecule type
consisting of 16 atoms. The longest distance involved in such interactions is
2.797 nm which is above half the box length. Either you have excessively large
distances between atoms in bonded interactions or your system is exploding.