Re: [AMBER-Developers] XMIN minimisation and coordinates

From: <istvan.kolossvary.hu>
Date: Tue, 31 May 2011 19:15:13 +0200

Hi Ben,

I was just wondering if this issue had been resolved?

Thanks,

    Istvan


Quoting istvan.kolossvary.hu:

> Hi Ben,
>
>> I believe that's not true. In sander, there's a CASE statement that
>> sends the code down one path if the value is DONE; another if the
>> value is CALCENRG, CALCGRAD or CALCBOTH; a third if the value is
>> CALCENRG_NEWNBL, CALCGRAD_NEWNBL or CALCBOTH_NEWNBL; and a fourth if
>> the value is CALCENRG_OLDNBL, CALCGRAD_OLDNBL or CALCBOTH_OLDNBL. (A
>> fifth option, the "default", triggers an ASSERT.)
>
> This might be something new, I must remember an older version, but
> then this should be fine.
>
>> Have you any thoughts on my other question, specifically: under what
>> conditions are the lines starting "MIN:" printed out in xminC.c
>> (assuming the appropriate verbosity is turned on)? I want to be able
>> to capture the coordinates at those points - where a minimisation
>> iteration is recorded.
>
> If I understand your question correctly the answer is that "MIN: "
> lines are printed at each and every minimization step, at the end of
> line minimization and at that point the gradient is called with NEWNBL.
>
> Thanks,
>
> Istvan
>
>
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>




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Received on Tue May 31 2011 - 10:30:03 PDT
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