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
--
========================================
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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