[gmx-users] Drude force field

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
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