[gmx-users] Only Ligand(Without Receptor) MD Simulation with solvent(other than water.)

[Justin Lemkul]

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

-- 
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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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