On Mon, Aug 30, 2004, Madalin Giambasu wrote:
>
> I have a problem with temeperature weighting for Langevin Thermostat: I
> try to heat slowly, but on the output the temperature seems to rise very
> rapidly.
You can't heat "slowly" using a Langevin thermostat (at least as implemented
in Amber). You would need either to change the target temperature very
slowly, or use ntt=1 and the tautp parameter to determine the speed of
heating.
....good luck...dac
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Received on Thu Sep 02 2004 - 01:15:12 PDT
