Re: [AMBER-Developers] XMIN minimisation and coordinates

From: <istvan.kolossvary.hu>
Date: Wed, 02 Mar 2011 06:21:31 +0100

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


_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Tue Mar 01 2011 - 21:30:03 PST
Custom Search