Hi Ben,
> Thus, my question is: what values of return_flag actually correspond
> to a "real" minimisation step of the sort that can be written out to
> restart / checkpoint files? Or is this a meaningless question in the
> context of xmin? I thought, when I asked this earlier, that I
> received an answer of 4, 5 or 6; but the numbers I'm seeing today
> call that into question.
>
> Or, put another way: under what conditions are the lines starting
> "MIN:" printed out (assuming the appropriate verbosity is turned
> on)? And are those same conditions available to the parent routines,
> whether xmin (in NAB) or run_xmin (in sander)? Because I want to be
> able to save the coordinates at those same points.
The return_flag values are defined below. OLDNBL and NEWNBL are used
in NAB referring to whether XMIN needs a new energy/gradient with the
current nonbonded list (OLDNBL) or requires a forced nonbonded list
update (NEWNBL). When "MIN:" is printed NEWNBL is used. Values 1, 2,
and 3 leave the decision of whether or not to update the list, to NAB.
If I remember correctly, this distinction is not made in Sander and,
therefore, 1, 4, and 7 are equivalent and, similarly, 2=5=8, and
3=6=9, respectively.
#define DONE 0
#define CALCENRG 1
#define CALCGRAD 2
#define CALCBOTH 3
#define CALCENRG_NEWNBL 4
#define CALCGRAD_NEWNBL 5
#define CALCBOTH_NEWNBL 6
#define CALCENRG_OLDNBL 7
#define CALCGRAD_OLDNBL 8
#define CALCBOTH_OLDNBL 9
Thanks,
Istvan
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Received on Tue Mar 01 2011 - 21:00:03 PST
