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.
http://www.gromacs.org/Documentation/How-tos/Parameterization
-Justin
--
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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
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