[gmx-users] Forcefield parameter for transition metal

Justin Lemkul jalemkul at vt.edu
Mon Sep 2 20:58:38 CEST 2019

On 9/2/19 5:01 AM, Srijan Chatterjee wrote:
> Hi,
> I want to study tungsten hexacarbonyl in a solvent (acetonitrile).
> I find that nither antechamber or PRODRG or OPLS automatic server support a
> transition metal when creating input.
> Can anyone guide me to create gromacs compatible parameter for a transition
> metal.

You'll have to start from scratch, likely. The force fields in GROMACS 
are (by design) biomolecular in nature. None support tungsten.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

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


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