[gmx-users] Use NVT to mimic NVE

Johnny Lu johnny.lu128 at gmail.com
Sun Oct 12 16:53:10 CEST 2014

 Firstly, what are the possible errors/artifacts caused by masking "the
energy leakage problem with the thermostat" in this case?

Secondly, are there any other mdp setting that I can try to make the mixed
precision gromacs NVE run have conserved energy over 100 ns ? (and... is it
because of some errors that I made in my systems that make the NVE run not
conserved in energy?)

The NVE has the following statistics.

Statistics over 2747281 steps [ 0.0000 through 1373.6400 ps ], 4 data sets
All statistics are over 274729 points

Energy                      Average   Err.Est.       RMSD  Tot-Drift
Disper. corr.              -3961.13          0          0 2.60178e-09
Total Energy                -309939        160     337.76    478.828
Temperature                 300.292       0.24    1.49289   0.631428  (K)
Pressure                   -64.5409        4.7    148.779    25.1326  (bar)

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