On 4/10/2011 5:20 PM, MARY VARUGHESE wrote:
Hi,
I , am working on interaction between proteins/nucleic acids and ligands.
On deriving partial atomic charges using gaussian can anyone suggest,
among HF-6-31G* and B3LYP-6-31G which one is ideal(or any other one to
suggest) and why?
I mean to get the partial atomic charges of the ligand which i have to
dock to a protein, which charge derivation method is ideal for gromacs.
Your suggestions will be very much helpful.
The standard advice for parametrization can be found here
http://www.gromacs.org/Documentation/How-tos/Parameterization
Mark
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
