[gmx-users] fixing molar concentrations in gromacs

Justin Lemkul jalemkul at vt.edu
Sun Oct 29 14:37:29 CET 2017

On 10/29/17 1:01 AM, Vidya R wrote:
> Hi gmx users,
> I want to consider one organic molecule of solute dissolved in several
> molecules of water.
> How to fix molar concentrations in gromacs ? ( say 0.1 M )

M = mol/L. If you know the volume of your system, you can easily compute 
how many molecules of a given species need to be in that volume to 
achieve a certain molarity.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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