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[提问] NAMD时出现了报错

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发表于 2016-11-14 15:27:15 | 显示全部楼层 |阅读模式

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我运行NAMD时出现了报错
ERROR: Constraint failure in RATTLE algorithm for atom 2684!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 2370!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 2244!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1362!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 146!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1246!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 625!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1761!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 1796!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 68!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 739!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
请问有人出现过这种情况吗,最怎么解决呢?

 楼主| 发表于 2016-11-15 12:08:54 | 显示全部楼层
问题我自己解决了,因为没加水盒子,另外参数设置也有问题。囧。。。
发表于 2016-11-28 20:25:38 | 显示全部楼层
lusandan 发表于 2016-11-15 12:08
问题我自己解决了,因为没加水盒子,另外参数设置也有问题。囧。。。

我也出现了同样的问题,请问楼主修改了哪些参数,我借鉴下,谢谢了
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