[gmx-users] Atom name mismatch between gro and top file

RAHUL SURESH drrahulsuresh at gmail.com
Thu Apr 11 07:00:53 CEST 2019

Hi Users.

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?

Thank you
*Rahul *

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