溶剂化遇到原子名称和力场规范不匹配问题怎么解决

Jnannan

WARNING: Masses and atomic (Van der Waals) radii will be guessed
         based on residue and atom names, since they could not be
         definitively assigned from the information in your input
         files. These guessed numbers might deviate from the mass
         and radius of the atom type. Please check the output
         files if necessary. Note, that this functionality may
         be removed in a future GROMACS version. Please, consider
         using another file format for your input.

我的命令行，力场是AMBER99SB-ILDN protein, nucleic AMBER94 (Lindorff-Larsen et al., Proteins 78, 1950-58, 2010)
gmx pdb2gmx -f wt.clean.pdb -o wt.clean.gro -water tip4p   
gmx editconf -f wt.clean.gro -o wt.gro -c -d 3.0 -bt cubic
gmx solvate -cp wt.gro -cs tip4p.gro -o wt_solv.gro -p topol.top

student0618

这正常没大问题，担心的话VMD 打开检查一下水的位置。

Jnannan

好滴，谢谢