[gmx-users] non isotropic kinetic energy

aherz alexander.herz at mytum.de
Mon Sep 7 18:10:59 CEST 2009


we're running simulations of a water slab sandwiched by vacuum (ca. 2k
waters, 3x3x12 nm^3 box) in NVT
and look at the pressure tensor. We are surprised to find that the
kinetic energy is equivalent (within statistical uncertainty) for x and
y dim(parallel to the interface) but not in z dim. This appears to
violate the equipartition theorem?

This is gromacs 3.0 and 4.0 using berendsen thermostat.


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