[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.
>
Hallo,

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

-- 
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




More information about the gromacs.org_gmx-users mailing list