[gmx-users] re: Andersen thermostat available in ver 3.3

Michael Shirts mrshirts at gmail.com
Fri Dec 9 17:43:28 CET 2005

No, it is not currently in as far as I know.  The Andersen thermostat
has problems with the combination of leapfrog integrators and
constraints, as the velocities are not defined at the same time points
as the coordinates, which makes for a bit of a mess.    I will be
working on implementing velocity verlet in GROMACS over the holidays,
and will put Andersen in at that time, as it will be much more useful
at that point.

Dr. Michael Shirts
Research Fellow
Columbia University

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