[gmx-users] Polarisation model

David van der Spoel spoel at xray.bmc.uu.se
Wed Nov 7 11:19:25 CET 2012

On 2012-11-07 10:21, Volker Lesch wrote:
> Dear all,
> I am a new Gromacs user. In the past I used AMBER, but because of
> performance and technical reason I want to switch to Gromacs. Actually,
> I have one big problem namely polarisation. In AMBER I used the atomic
> point dipole model but this one is not implemented in Gromacs (please
> correct me if I am wrong). Are there any experienced data which compare
> the two models, atomic point dipole and shell??
> Kind regards,
> Volker
This is not implemented. The shell model works but with limited 
functionality, such that the Charmm model does not work completely. It 
would be interesting to have such a comparison although I expect few 
significant differences.

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

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