[gmx-users] System net charge

Justin A. Lemkul jalemkul at vt.edu
Thu Jun 17 13:44:19 CEST 2010

Rabab Toubar wrote:
> I have noticed that you get the overall charge WHILE you are setting up the system - when using grompp I think. Now if after the mdrun and I want to check the overall charge, how can I possibly do that?
> I tried the mailing list but didn't find an answer to my question

The net charge of any molecule (if processed by pdb2gmx) is printed in the 
topology at the end of the [atoms] directive.  Otherwise, take note of what 
grompp tells you and/or log all your output.


> Thanks
> Rabab Toubar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list