AMBER Archive (2004)

Subject: Re: AMBER: temperature scaling with ntt=3(Langevin thermostat)

From: David A. Case (case_at_scripps.edu)
Date: Tue Aug 31 2004 - 23:43:01 CDT

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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