[gmx-users] Drude force field

[Myunggi Yi]

I've got the following Error.

It seems this version of Gromacs does not recognize the Drude force field
format distributed by MacKerell.

There are additional Terms like [anisotropic_polarization] , etc..
Gromacs read this as a residue name.




Program gmx, VERSION 5.0.7
Source code file:
/data/cluster/apps/gromacs/source/gromacs-5.0.7/src/gromacs/gmxpreprocess/resall.c,
line: 488

Fatal error:
in .rtp file in residue anisotropic_polarization at line:
         DBR6   BR6    C6    C1    C5 1.80000000 0.60000000 0.60000000




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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>
> jalemkul at vt.edu | (540) 231-3129
> http://www.thelemkullab.com
>
> ==================================================
>
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