[gmx-developers] nose hoover thermostat induces resonance
David van der Spoel
spoel at xray.bmc.uu.se
Wed Feb 10 10:56:40 CET 2010
we are simulating some liquids with OPLS and GAFF using Leap frog
integrator, Nose Hoover (tau_T = 1 ps) and Parrinello Rahman (tau_P = 1
ps) and find that in some cases the Angle potential energy couples to
the Temperature. This leads to a resonance where the temperature
fluctuates with an amplitude of roughly 150 K (for 216 molecules) and
the system freezes.
Could this be a side effect of the coupling constants?
Maybe the angle frequency matches the tau_T?
Any other clues?
David van der Spoel, Ph.D., Professor of Biology
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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