[CP2K-user] [CP2K:20538] QM/MM with Built-in Force Field

[yongsheng li]

Hello, teachers. When I followed the protein-ligand biological system QM/MM 
on the CP2K official website, I found that a MOLNAME MOL4 was defined in 
the &CONSTRAINT section of the npt.inp file. However, I did not find the 
relevant name in the topol file. I would like to ask where the molecular 
name of this MOL4 comes from？

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