[gmx-users] anisotropic polarization

[Justin Lemkul]

On 11/22/19 3:53 AM, Amin Rouy wrote:
> Hi,
>
> Is anisotropic polarization implemented in Gromacs. I find a paper by
> Justin;
>
> ''Implementation of Extended Lagrangian Dynamics in GROMACS for Polarizable
> Simulations Using the Classical Drude Oscillator Model''
>
> How can I apply it to my own molecules?

By careful parametrization of the anisotropic polarization tensor :)

The implementation in our Drude model is not yet in the official 
documentation (nor is the code, though I'm making headway there). You 
can pull the "drude" branch from the git repo and look at the 
implementation and syntax. Be advised that this isn't just something you 
can add to molecules without really precise parametrization.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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