nick at BCH.UMontreal.CA
Fri Oct 18 12:28:35 EST 1996
On Oct 18, 8:44am, Jinsong Liu wrote:
> Subject: slowcooling forever!
> When I tried the slowcool.inp in X-PLOR 3.843 and set the $trial=3. The first
> run looked perfectly OK( about 40 minutes), after that, the second trail and
> the third trial, it took forever!! ( about 3 hours for each one, and all
> runs were done at the same machine at midnight and I knew there was no other
> job running.)
> And when I saw the output which I used nprint=50 nstep=50, and I realized
> for the first trail there are very few print out during the 50 steps which is
> normal, and the second and third trial, there are lots of print out ( it
> printed almost 100 R=xxxx).
> I don't know what is going on. But the fianl result(R,R-free) still looks
> OK.(?) Is that a problem when the program took the velocity from the first
> trial to the second one?
> Anyone has any idea about this?
>-- End of excerpt from Jinsong Liu
Such things happen when there is an almost bad contact at the start...this
messes up things and the program is mostly involved in checking interactions
and updating Fcalc because you now get relative big atomshifts. When you do an
energy refinement at the end of the slowcool things might still return to
normal and this is probably what happens since your R-factors seem ok. I
suggest to check your geometry before you enter slowcool or check.
Dr. Nick Blom Tel : +1-514-3436111 ext 5352
Departement de Biochimie Fax : +1-514-3432210
Universite de Montreal Email: nick at bch.umontreal.ca
C.P. 6128, Station Centre-Ville
Montreal, PQ, H3C 3J7
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