[gmx-users] 54a7 force field & pdb2gmx & topology database

Brett brettliu123 at 163.com
Wed Mar 30 14:17:09 CEST 2016

Dear All,

When I work with pdb2gmx for force field 54a7, I meet the following

"WARNING: Residue 54 named ILE of a molecule in the input file was mapped
to an entry in the topology database, but the atom O used in
an interaction of type angle in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be

Why you please let me know how to localize the topology database and how to localize ILE in the topology database , so that I can compare the atom O with that in my input pdb file, for fix of my pdb file?


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