[gmx-users] problem with ligand in a methanol box

Gerardo Perez-Hernandez gphatp at gmail.com
Fri Feb 17 17:25:26 CET 2006

Dear users,

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"",
line 3

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060217/efe45108/attachment.html>

More information about the gromacs.org_gmx-users mailing list