[gmx-users] Atom name mismatch between gro and top file
drrahulsuresh at gmail.com
Thu Apr 11 07:00:53 CEST 2019
While doing protein-ligand simulation, I get a warning which state
atom name mismatch between solv.gro and topol.top and name from top file be
considered and gro will be ignored. Yes, there is a mismatch, as in gro
file, the atom was in the order C-O-O and in itp file added to top, the
order was O-C-O. the itp file was generated by prodrg server.
1. Is it fine to ignore the warning and continue with the simualtion?
2. If not, which file should i rename? gro or itp?
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