[gmx-developers] Semantics of acceleration groups.
David van der Spoel
spoel at xray.bmc.uu.se
Wed Sep 3 19:07:12 CEST 2008
ramon at juguete.quim.ucm.es wrote:
> Hello, I am playing with Gromacs code in update.c
> What is the semantic of acceleration groups?
> Looking at the code, it seems that the scaling effect of barostats
> and thermostat is not applied to the velocity of the accelerating group.
> This velocity is discounted before performing any other operation.
So that you get effective group velocities.
This can in principle be used to compute transport properties.
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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