[gmx-users] Forcefield parameter for transition metal

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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