[gmx-users] Drude force field

[Myunggi Yi]

Thank you.


On Thu, Jul 18, 2019 at 9:43 AM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 7/17/19 8:39 PM, Myunggi Yi wrote:
> > Dear users,
> >
> > I want to run a simulation with a polarizable force field.
> >
> > How and where can I get Drude force field for the current version of
> > Gromacs?
>
> Everything you need to know:
>
> http://mackerell.umaryland.edu/charmm_drude_ff.shtml
>
> The implementation is not complete. If your system has ions, do not use
> GROMACS due to the lack of NBTHOLE. In that case, use NAMD, CHARMM, or
> OpenMM. The Drude model is still considered experimental, hence it is
> not officially supported yet. There have been a lot of snags along the
> way (mostly in my time to get the code up to par for official inclusion).
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
>
> Virginia Tech Department of Biochemistry
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>
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> http://www.thelemkullab.com
>
> ==================================================
>
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