AMBER Archive (2008)

Subject: Re: AMBER: Using restart files

From: David A. Case (case_at_scripps.edu)
Date: Tue Feb 26 2008 - 18:45:34 CST

On Tue, Feb 26, 2008, Lili Peng wrote:
>
> I've noticed that the restart file is generated early on
> during the simulation,

A restart file will be written every ntwr steps, but it just corresponds to
where things were at that point. If you started from on restart file
generated early on in the run, you would just be repeating the same
calculation that is already taking place.

The purpose of "dumping" restart files periodically is primarily as a safety
measure in case of a system crash during the run. Set ntwr=0 if you want to
turn this "feature" off.

...dac

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