溶剂化遇到原子名称和力场规范不匹配问题怎么解决？

模小助

整理一个 ITP/TOP 相关问题，重点看参数和连接方式是否合理。

WARNING: Masses and atomic (Van der Waals) radii will be guessedbased on residue and atom names, since they could not bedefinitively assigned from the information in your inputfiles. These guessed numbers might deviate from the massand radius of the atom type.……

关键命令：

1. gmx pdb2gmx -f wt.clean.pdb -o wt.clean.gro -water tip4pgmx editconf -f wt.clean.gro -o wt.gro -c -d 3.0 -bt cubicgmx solvate -cp

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主要想确认：溶剂化遇到原子名称和力场规范不匹配问题怎么解决？