[gmx-users] ligand problem
kiana moghaddam
ki_moghaddam at yahoo.com
Sat Nov 2 13:53:34 CET 2013
Hi gmx-users
I'm going to study the molecular dynamics of DNA-ligand interaction. I prepared the DNA topology by using the parmbsc0 force field and the ligand by the GAFF force field.
My question is: what level of theory (HF/6-31G* or B3lyp/6-31G*) is needed for RESP calculation?
can someone help me to address this problem?
Best Regards
kiana
More information about the gromacs.org_gmx-users
mailing list