AMBER Archive (2006)

Subject: Re: AMBER: sander/topology problem

From: David A. Case (case_at_scripps.edu)
Date: Tue Oct 17 2006 - 12:31:25 CDT

On Tue, Oct 17, 2006, Lorenzo Gontrani wrote:

> Then I turned to box pressure
> equilibration, running a simulation at low temperature with tight coupling
> (taup = 0.01).

Don't do that. See if the problem goes away with taup of 1.0 or 2.0.
(Very small values of taup are both non-physical and dangerous.)

...dac

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