[gmx-users] edr file

[Mark Abraham]

Not all steps that are attempted actually go down, so the step might get
rejected. If the algorithm knew where to go, you wouldn't be running it...

Mark

On Fri, 29 May 2015 19:43 Andrew Bostick <andrew.bostick1 at gmail.com> wrote:

> Dear Justin,
>
> Thanks for your answer.
>
> I know, Energy minimization causes energy to go down.
> For example, in following lines, I want to know what value is for step 12
> or step 22 in energy minimization?
>
> >     11.000000  -91587.226562
> >     13.000000  -93838.976562
>
> or
>
> >     21.000000  -99023.460938
> >     23.000000  -99470.914062
> --
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