[gmx-users] Drude force field

[Myunggi Yi]

Thank you Dr. Lemkel,

I don't have ions in my simulation. It's a neutral system with a protein in
membrane bilayer with solvent.
I have downloaded the force field (Drude FF for charmm FF in Gromacs
format). to run the simulation with charmm FF in "Gromacs 2019.3".
However, it seems the format of the file does not match with the current
version.

In the web,

Compile and install as you would any other (post-5.0) GROMACS version. If
you attempt to use *ANY OTHER VERSION OF GROMACS, the Drude features will
not be accessible.*

There are 5.0 and 5.1 series of Gromacs versions. Which one should I use?

Or, it there a way to modify the force field format to use the current
version of Gromacs?, Then I will modify the format.



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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> Blacksburg, VA 24061
>
> jalemkul at vt.edu | (540) 231-3129
> http://www.thelemkullab.com
>
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