[gmx-users] Missing charges in a .gro file

[Elie M]

Thanks for your help.
Elie



> Date: Mon, 24 Sep 2012 13:05:14 +0800
> Subject: Re: [gmx-users] Missing charges in a .gro file
> From: terrencesun at gmail.com
> To: gmx-users at gromacs.org
> 
> On Mon, Sep 24, 2012 at 12:56 PM, Elie M <elie.moujaes at hotmail.co.uk> wrote:
> 
> >
> > Dear all,
> > I have created a .GRO file from a PDB file  for a polymer. However in the
> > PDB I have positive and negative charges of some ions where as in the
> > produced GRO file these disappear. Are those charged atoms taken into
> > account in the gro file as I will be doing a MD simulation of such polymers
> > with nanotubes later and I dont want to work with the wrong GRO file....if
> > the answer is no, how do I include them?  Thanks
> > Regards
> > ELie                                      --
> >
> 
> http://manual.gromacs.org/online/gro.html
> http://manual.gromacs.org/online/top.html
> There are no charges in .gro files. The charges are probably discarded in
> your way.
> 
> Terry
> 
> 
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