[gmx-users] Ions or neutral atoms?
spoel at xray.bmc.uu.se
Fri Jul 11 08:17:00 CEST 2003
On Fri, 2003-07-11 at 08:00, Semen Esilevsky wrote:
> Dear gmx users,
> Probably it's a stupid question, but...
> If there is, say, Rb atom in the forcefield
> definition, is it treated as ion ar os neutral atom?
> How to see which charge is assigned to Rb and how to
> force GROMACS to treat it as ion?
Check force field files, top file and finally tpr file before you start
the simulation. The latter has the information that goes into mdrun.
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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