[gmx-users] Thole Potential

Sai Janani Ganesan sai.gans at gmail.com
Thu Apr 19 13:25:36 CEST 2012


I am trying to use Thole potential to implement polarization effects with
drudes. I know NAMD and CHARMM have clear protocols, but I am unable to
find much information on how it is implemented in Gromacs. Can someone tell
me where I can find an example file to understand the use of [polarization]
and [thole_polarization] in the topology file?


*"Every sentence I utter must be understood not as an affirmation but as a
question." - Niels Bohr*
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