AMBER Archive (2005)

Subject: Re: AMBER: langevin, GB and simulated annealing - 4

From: David Case (case_at_scripps.edu)
Date: Tue Apr 26 2005 - 10:44:32 CDT

On Tue, Apr 26, 2005, pascal.baillod_at_epfl.ch wrote:

> Thank you very much for your answer. Unfortunately, the input file I sent you
> does not do that for langevin dynamics.

But did you try moving the target temperature slowly from the desired
starting value to the desired ending value? I think you will have to play
with things yourself until you get the behavior you desire. Langevin dynamics
will indeed to quickly to the target temperature, which is why I suggested
changing the target temperature slowly.

...dac

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