[gmx-users] anisotropic polarization

[David van der Spoel]

Den 2019-11-22 kl. 09:53, skrev Amin Rouy:
> 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?
> Thank you for help.
> 
There is just one (rather obscure) anisotropically polarizable water 
model implemented. There is a topology called sw.itp, but there are 
better (isotropic) models out there.

https://pubs.acs.org/doi/10.1021/jp003843l

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se