[gmx-users] Ions or neutral atoms?

[David]

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.
> 
> 
> Semen
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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