[gmx-users] Including polarizability by a Drude oscillator or the shell model

[David van der Spoel]

On 2013-04-27 19:18, Andrew DeYoung wrote:
> Hi,
>
> I am interested in including polarizability using a Drude harmonic
> oscillator ("charge on a spring").  In section 3.5 of the version 4.5.4
> manual, "Shell molecular dynamics" is described briefly.  It seems that the
> shell model is quite similar, if not identical, to the Drude oscillator.
> However, I do not see in the manual where the use of the shell model in
> Gromacs simulations is described.  Do you know if some sort of tutorial
> exists about the use of the shell model (or the Drude oscillator) in
> Gromacs?
>
> Thank you so much for your time!
>
> Andrew DeYoung
> Carnegie Mellon University
>
Check here for some examples
http://virtualchemistry.org/pol.php

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se