AMBER Archive (2006)

Subject: Re: AMBER: 0 steps the same as 1 step?

From: David A. Case (case_at_scripps.edu)
Date: Wed Aug 23 2006 - 20:14:53 CDT

On Wed, Aug 23, 2006, S. Jamal Rahi wrote:
>
> Does the first entry in the output file under NSTEP 1 reflect the energy
> of the system before or after one step of minimization?

Before. You are correct that it would be better to call this "step 0", but
an (overzealous?) regard for backwards compatibility has prevented us from
changing this....

...dac

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