subject:"\[gmx\-users\] Missing charges in a .gro file"

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

2012-09-23 Thread 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: terrence...@gmail.com > To: gmx-users@gromacs.org > > On Mon, Sep 24, 2012 at 12:56 PM, Elie M wrote: > > > > > Dear all, &g

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

2012-09-23 Thread Terry

On Mon, Sep 24, 2012 at 12:56 PM, Elie M 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 th

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

2012-09-23 Thread Elie M

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 poly