Bert de Groot
bgroot at gwdg.de
Fri Sep 13 09:08:45 CEST 2002
storme at rpi.edu wrote:
> I'm actually using the gromacs forcefield with hydrogens (ffgmx2). So
> I would think that that forcefield would recognize the moleculetype Na.
> Previously I had tried switching the moleculetype to NA+ and it made no
> difference; it still didn't recognize the molecule.
I've had this problem too with ffgmx2. A workaround that I accidentally
found was to *delete* the K (first entry) from ions.itp in
/wherever/gmx/share/top. After that the sodiums worked. Notice that
this is not a real solution. Maybe any of the developers has an idea?
Dr. Bert de Groot
Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11
37077 Goettingen, Germany
tel: +49-551-2011306, fax: +49-551-2011089
email: bgroot at gwdg.de
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