Su Nh wrote:
Dear all
I used PRODRG to build the topology file of a ligand (GROMOS force
field). Now I want to calculate the partial charges with Gaussian, but I
do not know which basis set and method I have to use to be compatible
with GROMOS. Could you please help me?
http://pubs.acs.org/doi/abs/10.1021/ci100335w
QM calculations are a starting point, not an end point, for Gromos
parameterization. The values you obtain will likely require empirical
modification in accordance with the Gromos parameterization strategy.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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