[gmx-users] How to extend the force field by polariation parameters

[Justin Lemkul]

On 4/9/20 8:06 PM, Zuzana Benkova wrote:
> Dear GROMACS users,
>
> I am trying to extend the CHARMM force field of graphene by polarization of carbon atoms. I need  to use the rigid rod dipole model, with a dipole on each
> carbon atom, with length of 0.7 A° combined with a charge of 0.1 e, which yields a polarization of 0.910 A°^3 (GRAPPA).
>
> Can you suggest me some literature where I can get some idea how to do it? In GROMACS manual, I have found Chapter  4.4. related to the polarization but it contains only information on  simple polarization, water polarization and Thole polarization and doesn't provide some hint how to extend a given force field.

If your model has a fixed length between the core nucleus and the 
auxiliary particle, it's not a "polarizable" model because the dipoles 
cannot relax/change length, therefore nothing related to polarization 
options is relevant to you. You will have particles that are at a fixed 
distance from their nucleus (e.g. via [constraints])

-Justin

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Justin A. Lemkul, Ph.D.
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