琦锅锅_XI7es 发表于 2020-9-7 17:09:16

Automated topology builder(ATB)提交任务问题


请问大家Automated topology builder(ATB)中提交文件出现warning!Possible missing hydrogens or incomplete valence
lf any hydrogens are missing the quantum mechanical calculations and the resulting force field will be incorrect.Even if you intend to generate a united-atom topology,you still must.All atoms are present.The number of hydrogens is low compared with an average molecule.
我的氢键已经加了,但还是有问题,可能是不完整的价态。这个该怎么解决呢?
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