[gmx-users] Steps to using Drude force field?

[Billy Williams-Noonan]

Hey James,

I was about to tell you that I don't think you can easily do this in
GROMACS, but it turns out you might be able to with the 2019 version?

Have a read

http://manual.gromacs.org/documentation/2019.1/reference-manual/functions/polarization.html

You would need to get the Drude parameters from somewhere though.  Unsure
if the 2019 version of pdb2gmx will automate that.  If not, good luck
searching for them!

Cheers,
Billy

On Fri., 23 Aug. 2019, 9:34 am James, <james at ryley.com> wrote:

> Hi,
>
> I am interested in trying a polarizable force field in gromacs. But, I am
> not sure exactly how this is done, or where the latest force field resides.
> I am using 2018.3 (I could possibly move to a newer version if there is
> better drude support).
>
> I am fairly familiar with gromacs, but have no familiarity with changing
> the type of force field gromacs uses. A "quickstart" summary would be
> greatly appreciated (which hopefully is just something like "grab the force
> field file here, and then pass this parameter to gromacs to make it use
> it"). Also do all of the gromacs features/commands "just work" with drude?
> I don't know how transparent I should expect changing the force field to
> be.
>
> Finally, I know that there are different drude algorithms, some of which
> may not be available with gromacs. Given the version of drude that can be
> used, what kind of speed difference should I expect versus an additive
> force field?
>
> Thanks!
>
> Sincerely,
> James Ryley
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