VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Jul 02 2018 - 06:07:08 CDT

On Mon, Jul 2, 2018 at 6:48 AM fan li <fanliqmul_at_gmail.com> wrote:

> Hi everyone
>
> I am using topo writegmxtop to generate top file for Gromacs, and it is
> working well. But, now I want to use an old function in Gromacs which only
> supports the charge group scheme. I had a look at the top file from topo
> writegmxtop where the charge group is messy (e.g the total charge for
> charge group is not 0 or even integer, and some charge groups have up to 32
> atoms). So I want to manually define the charge group in vmd by a script or
> interface which could be recognised by topo writegmxtop. Could some tell
> me how to do it?
>

​you would first have to add new code to the topotools plugin to use​
external information for assigning charge groups.

axel.

>
> Fan
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.