[gmx-users] Only Ligand(Without Receptor) MD Simulation with solvent(other than water.)
jalemkul at vt.edu
Sat Apr 20 14:55:44 CEST 2013
On 4/20/13 4:38 AM, zyduscadila wrote:
> I know little bit Gromacs.
> I want to do MD simulation of Ligand(Without receptor) and also want use
> solvent like dmso,methanol.
> Can anyone suggest me How I can do this ?
You would proceed like any other simulation. Obtain or generate a configuration
and topology of the molecule of interest as well as the solvent, #include the
solvent topology in the solute .top, and proceed.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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