VMD-L Mailing List

From: shome sankar bhunia (shome.sankar_at_gmail.com)
Date: Thu Apr 28 2011 - 04:53:12 CDT

DEAR VMD users

 I want to run a Molecular dynamics simulation of a ligand protein complexin
VMD for which i have to parametrize my ligand. For that i have installed
GAMESS on my linux ubuntu10.10.
my question is how to parametrize the ligand using GAMESS. i just want to
know the basic steps *,* as I know first of all i have to do geometry
optimization, than what are the steps i have to perform. i do not need any
scripts that i will try to find myself and next ... what output of GAMESS
may be a input for VMD? i mean to say the file extension ..... actually i am
getting a *.dat* file after the GAMESS run.

thanks in advance 

-- 
*Regards
**Shome Sankar Bhunia
Medicinal & Process Chemistry Division
Central Drug Research Institute
India
*