关于如何用gmx pdbgmx对含有A/B链的蛋白质生成拓扑文件

xryao

各位老师好，在对含有A、B链的蛋白质用gmx pdbgmx生成top文件时出现了如下报错，请问各位老师如何解决这一问题？烦请指教，谢谢。
Fatal error:
The residues in the chain ALA307--HIS547 do not have a consistent type. The
first residue has type 'Protein', while residue CCS381 is of type 'Other'.
Either there is a mistake in your chain, or it includes nonstandard residue
names that have not yet been added to the residuetypes.dat file in the GROMACS
library directory. If there are other molecules such as ligands, they should
not have the same chain ID as the adjacent protein chain since it's a separate
molecule.

sobereva

有非标准残基
确保此残基的定义已经在rtp文件里了，此时在提示里说的residuetypes.dat中将之添加为蛋白质的残基

xryao

sobereva 发表于 2023-2-25 02:50
有非标准残基
确保此残基的定义已经在rtp文件里了，此时在提示里说的residuetypes.dat中将之添加为蛋白质 ...

好的，感谢sob老师，我检查一下