[gmx-users] genion

[Bert de Groot]

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?

Bert

____________________________________________________________________________
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
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________