For more exotic NVE-systems I had to do some or several of the following
things to get stable Etot:
* have an even shorter timestep than one would expect from the applied
constraints and such.
* use double precision.
* apply the constraints with lower tolerance/more iterations etc.
Then there's
Dear all,
When I try to simulation with NVE ensemble, the
total energy keeps decreasing. Geometry optimization
and solvent equilibration are done before the NVE simulation.
I follow the requirements provided in
http://www.gromacs.org/Documentation/Terminology/NVE
Would any one help me to figur
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