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

Justin Lemkul jalemkul at vt.edu
Sat Apr 20 14:55:44 CEST 2013

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


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