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wangyiyongwz

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[求助] 请问MS模拟中提示Error: Energy - nonbond: .........

请问MS模拟中提示Error: Energy - nonbond: CMM - unable to assign an atom to a cell. Perhaps the atoms are too far是什么原因啊~
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xiuhui

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【答案】应助回帖

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zh1987hs: 金币+1, 谢谢 2012-04-17 18:23:07
wangyiyongwz: 金币+3 2012-04-18 10:56:26
non-bond的 summation method 设置成 Ewald 试试吧

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2楼2012-04-17 17:15:26
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wangyiyongwz

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2楼: Originally posted by xiuhui at 2012-04-17 17:15:26:
non-bond的 summation method 设置成 Ewald 试试吧

我是在建立AC周期边界的过程中出现这个情况的,你说改non-bond设置成Ewald是改discover中set中summation method吗?
3楼2012-04-18 08:44:15
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wangyiyongwz

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引用回帖:
2楼: Originally posted by xiuhui at 2012-04-17 17:15:26:
non-bond的 summation method 设置成 Ewald 试试吧

谢谢大家!原因我知道了,在建立AC过程中我没勾选如图所示的选项!  但我也不明白为什么不勾选这个选项,就会出现这样的错误?


4楼2012-04-18 10:13:06
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