[gmx-users] Polarisation model

Volker Lesch volkerlesch at uni-muenster.de
Wed Nov 7 10:21:51 CET 2012

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 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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