Forcite分子动力学报错求助Inconsistencies found in the non-bond energies

亲吻你 · 发表于 Post on 2020-10-28 15:24:14

Forcite分子动力学进行几何优化时失败，错误为：
Inconsistencies found in the non-bond energies. Expected: -inf Found: -inf
Unable to calculate energy and gradients.
Geometry optimization finished with an error condition.

该怎么修改，谢谢了

Jerry_Wang · 发表于 Post on 2020-10-28 20:27:55

个人感觉可能是力场和电荷分配方式的问题可以尝试更换力场和电荷分配方式

阿拓DLMU · 发表于 Post on 2020-12-3 21:04:05

几何优化时在options把Include non-backbone torsions 选上试试？

hxd_yi · 发表于 Post on 2020-12-3 21:49:58

非键项是不是采用了Buckingham势，其中某两个原子靠太近了导致？

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[Material Studio] Forcite分子动力学报错求助Inconsistencies found in the non-bond energies

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