[gmx-users] Can I use gromos43a1p-4.5.1.tar.gz in gromacs5.0?
batsaikhanbat at yahoo.com
Thu Dec 11 09:35:22 CET 2014
Dear Gmx users,
I want to simulate a protein which has phosphorelated residues.
Can I use gromos43a1p-4.5.1.tar.gz in gromacs5.0 or 4.6?
I have got following error:
Program pdb2gmx, VERSION 4.6.5
Source code file: /build/buildd/gromacs-4.6.5/src/kernel/pgutil.c, line: 126
Residue 2000697817 named THR of a molecule in the input file was mapped
to an entry in the topology database, but the atom N used in
an interaction of type improper in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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