Hi,
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
Gromacs?
Thank you so much for your time!
Andrew DeYoung
Carnegie Mellon University
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
