On 11/6/12 6:56 AM, akn wrote:
Dear Justin,
Thank you for the answer.
I'm using OPLS force field but I calculated the partial charges of the atoms
from the HF geometry optimization.
Do you have any idea if I should arrange the charge groups in this case or
not?
My intuition says that a group-based approach is correct, not an atom-based
assignment. Parameterization of the OPLS-AA force field was done using model
compounds that were then used as building blocks, so I believe that is where the
multi-atom charge groups (as implemented in Gromacs) come from.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
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
