Hi, All.
I am wondering what was the original logic for setting the default value of
zero
for gamma_ln (Langevin thermostat)? It duplicates ntt=0, which seems a more
logical choice if one wants constant energy. For gamma_ln default we can
use e.g. 0.01 ps^-1, which we would recommend in practice. Thoughts?
regards, Alexey
>
>
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Received on Tue Mar 10 2015 - 16:00:03 PDT
