[gmx-users] problem with ligand in a methanol box
gphatp at gmail.com
Fri Feb 17 17:25:26 CET 2006
I have a ligand obtained in the PRODRG2 server and I want to do a MD in a
methanol box, however the topology of methanol distributed with gromacs is
compatible with ffG43a1 force field and the ligand was build in gromos 87
format and I got next errors if I use ffgmx :
Fatal error: Invalid order for directive atomtypes, file ""methanol.itp"",
while in a water box this work fine.
I need to build the topologies for the corresponding force field or there is
another kind to fix it?
Thanks in advance,
Gerardo Perez Hernandez
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