[gmx-users] Polarisation model

Volker Lesch volkerlesch at uni-muenster.de
Wed Nov 7 11:24:18 CET 2012

On 11/07/2012 11:19 AM, David van der Spoel wrote:
> 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.

thanks for this reply. So the shell model only works for simple systems 
like water. Is this correct? What are the exact limitations?

Kind regards,

Volker Lesch

Institut für physikalische Chemie
Westfälische Wilhelms-Universität Münster
Corrensstrasse 28/30
48149 Münster

Phone: +49-(0)-251-83-29180
Email: volkerlesch at uni-muenster.de

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