[gmx-users] New topology problems

Cesar Lopez inmuno_cl at yahoo.com
Thu Nov 10 21:02:33 CET 2005

Dear gmx users:

I have a terrible problem with a new topology, The
topology is a OH radical, I tried to join that
topology near to a Zn ion in order to simulate a psudo
coordination between zn and waters. I want only to
simulate the ionic interaction and the geometrical

But until now I can not run this topology. Actually
the topology is OK and gromacs accepted it, but when I
start mdrun, the software gives me the classical
message: "Can not fix PBC" and "nan".
What is the problem????????
Thanks in advance

P.D. The topology was derived from the HOH topology
included in ffG43a1.

Cesar Lopez Bautista
Research Assistant
Bioinformatics and Computational Biology Unit
Universidad Peruana Cayetano Heredia

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