On Tue, Mar 10, 2015, Alexey Onufriev wrote:
>
> 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?
I've never used such a small gamma_ln value myself. I'm not inclined to
change the default at this point. You could add a note in the manual about
the expected behavior for various choices, even with citations to the
literature where various recommendations are made.
....dac
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Received on Tue Mar 10 2015 - 18:00:02 PDT
