[gmx-users] System net charge

[Justin A. Lemkul]

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.

-Justin

> 
> Thanks
> Rabab Toubar
> 
> 
> 
>       
> 

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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