标题: 求助，模拟二氧化硅吸附甲烷气体报错，单独二氧化硅可以跑，整体跑不了 [打印本页] 作者Author: hyq12 时间: 2024-12-8 17:54 标题: 求助，模拟二氧化硅吸附甲烷气体报错，单独二氧化硅可以跑，整体跑不了 求助
用GROMACS模拟二氧化硅吸附甲烷气体，跑完能量最小化之后，跑动力学模拟报错如下，periodic-molecules = yes开启了，单独二氧化硅试过了可以跑，但是整体没法跑，请问这是哪里出错了呢？
甲烷用的amber力场，二氧化硅使用sobtop例子里面的力场，水分子用tip3p力场
Fatal error:
There are inconsistent shifts over periodic boundaries in a molecule type
consisting of 288 atoms. The longest distance involved in such interactions is
1.869 nm which is above half the box length. Either you have excessively large
distances between atoms in bonded interactions or your system is exploding