[gmx-users] Dismantling the methyl group

David van der Spoel spoel at xray.bmc.uu.se
Mon Jul 2 14:32:53 CEST 2007

Jussi Lehtola wrote:
> Hi again,
> thanks to Tsjerk and Erik for a quick reply. Would anyone happen to have
> a .gro file (& al) for methanol using OPLS or another all-hydrogen force
> field? I tried running pdb2gmx on the tutorial .pdb files, but it failed
> with the error
> Fatal error:
> Atom Me1 in residue MET 1 not found in rtp entry with 17 atoms
>              while sorting atoms
chapter 5.

pdb2gmx only works on proteins.

David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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