[gmx-users] zero temperature
mbx0009 at yahoo.com
Sun Apr 4 03:34:00 CEST 2004
The temperature (and Ekin) given in the output of a simulation
run I just finished is ZERO both in ener.edr
and md.log. However, looking at the trajectory I see that
the atoms definitely DO MOVE and the energies stored in
ener.edr DO fluctuate. The only difference
I can see between the input of this run and a
previous simulation where the temperature output
was "normal" is that here the system consists only
of two frozen graphite slabs enclosing one SPC slab.
(while in the previous run there was an additional organic
molecule solvated in the water slab). This happens both with
nose-hoover and berendsen. my mdrun is version 3.2.
looks like a stupid error. Must have overlooked
something. What ??
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