[AMBER-Developers] default for gamma_ln?

From: Alexey Onufriev <alexey.vt.edu>
Date: Tue, 10 Mar 2015 18:54:15 -0400

Hi, All.

I am wondering what was the original logic for setting the default value of
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
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