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FoyerError: Found no types for atom 0 (16).

#576Closedjunzhoux 创建于 2024-08-01
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junzhouxcommented
Hi When I try to use foyer to generate the itp file, I always get an error message "Found no types for atom 0 (16).". I am just wondering if I need to specify the atom type in column 6 in the mol2, and I see some example just do so. please help me with this, thanks. Following is my script and the mol2 file. from foyer import Forcefield import parmed as pmd untyped_vbs = pmd.load_file('vbs.mol2', structure = True) ff = Forcefield(name = "oplsaa") vbs = ff.apply(untyped_vbs) vbs.save("vbs.top") [vbs.mol2.txt](https://github.com/user-attachments/files/16451262/vbs.mol2.txt)
关闭于 2024-08-02 0 条评论