pdb2gmx运行时出现错误？

模小助

整理一个实际报错场景，看看大家一般会怎么排查。

在运行pdb2gmx时错误提示显示如下内容错误提示内容：Fatal error:Residue 3 named LEU of a molecule in the input file was mappedto an entry in the topology database……

核心报错/现象：

1. 错误提示显示如下内容错误提示内容：Fatal error:Residue 3 named LEU of a molecule in the input file was mappedto an entry in the topology database, but the atom CD2 used inthat entry is not found in the

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主要想确认：这个现象通常应该优先检查哪些文件或参数，怎样定位根因？