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

Andrew DeYoung adeyoung at andrew.cmu.edu
Sat Apr 27 19:18:33 CEST 2013


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

Thank you so much for your time!

Andrew DeYoung
Carnegie Mellon University

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