[gmx-users] partial charges and radius setting

Justin Lemkul jalemkul at vt.edu
Fri Nov 16 22:50:09 CET 2012

On 11/16/12 3:12 AM, Rajiv Gandhi wrote:
> Dear Gmx users,
> I want to know how to set the particular value of effective partial
> charges CO ligand in topology file ?
> For non bonded interaction(12-6 Lennard-Jones potential function) how do i
> set a radius and well depth parameter for CO ?

Parameterization methodology depends on the force field you're using.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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