On 4/20/13 4:38 AM, zyduscadila wrote:
Dearall,
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
--
========================================
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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