VMD-L Mailing List

From: fan li (fanliqmul_at_gmail.com)
Date: Mon Jul 02 2018 - 05:17:56 CDT

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?

Fan