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

Terry terrencesun at gmail.com
Mon Sep 24 07:05:14 CEST 2012

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                                      --

There are no charges in .gro files. The charges are probably discarded in
your way.


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