离去无期 发表于 2017-3-20 15:43:04

求助,复合物参数文件的建立

本帖最后由 离去无期 于 2017-3-21 21:03 编辑

在建立复合物prmtop 文件和inpcrd文件时,出现了一下问题,不知如何解决C:\Users\wangyan\Desktop\1?> saveamberparm a com.prmtop com.inpcrd
Checking Unit.
Building topology.
Building atom parameters.
Building bond parameters.
Building angle parameters.
Building proper torsion parameters.
** No torsion terms forca-ca-ce-c2
** No torsion terms forca-ca-ce-ha
** No torsion terms forca-ca-ce-c2
** No torsion terms forca-ca-ce-ha
Building improper torsion parameters.

total 1042 improper torsions applied
Building H-Bond parameters.
Incorporating Non-Bonded adjustments.
Parameter file was not saved.
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