VMD-L Mailing List

From: rodolfo gonzalez (rodogonza234_at_gmail.com)
Date: Sun Oct 20 2013 - 10:00:50 CDT

Hi,
I am trying to parametrize a compound for which most atomic partial charges
are already available in the CGenFF except for a few atoms. My question is:
do I need to run the QM water-compund calculations for all the H-bond
donors or acceptors atoms in my molecule or only for those whose atomic
charge need to be parametrized?

Thanks,
Regards