pdb2gmx命令报错Residue 33 named HJF of a molecule in the input file was mapped

zwy123 · 发表于 Post on 2024-6-1 21:26:07

Fatal error:
Residue 33 named HJF of a molecule in the input file was mapped to an entry in the topology database, but the atom C used in that entry is not found in the input file. perhaps your atom and/or residue naming needs to be fixed.
我的HJF残基是非标残基，自己通过sobtop程序生成的rtp文件，这里提示的HJF文件，在坐标文件中应该属于32号，请问，这个报错怎么解决啊

Seyilaxa · 发表于 Post on 2024-6-2 01:05:08

本帖最后由 Seyilaxa 于 2024-6-2 01:06 编辑

试试看把C端羰基碳的原子名换成C还有没有这个问题

zwy123 · 发表于 Post on 2024-6-2 15:46:31

Seyilaxa 发表于 2024-6-2 01:05
试试看把C端羰基碳的原子名换成C还有没有这个问题

已经将非标准残基里面的羰基中碳的原子名称换成C了，已经不报错了，非常感谢！！

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[GROMACS] pdb2gmx命令报错Residue 33 named HJF of a molecule in the input file was mapped

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