I would agree, users could I tend to turn it on (ntt) but have it not
really turn on....
On Mar 9, 2016 9:33 AM, "Adrian Roitberg" <roitberg.ufl.edu> wrote:
> Hi
>
> The default for gamma_ln for langevin thermostat (ntt=3) is =0, which
> basically means constant energy. Obviously, when you use shake and a
> dt=0.002 energy is not really conserved, so there is trouble.
>
> Should we keep it as 0 or change it to something small but useful, like 1?
>
> adrian
>
> --
> Dr. Adrian E. Roitberg
> Professor.
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Wed Mar 09 2016 - 07:00:05 PST
