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Hello
We have run exactly the same restrained refinement
on Irix6.5
and RedHat7.0 with Refmac5.0.32 in CCP4 4.1. They
not only
give different results but the first difference in
the log file
can be found after the first cycle of refinemnet in
the values of X-ray gradient.
Under Linux the gradient is around 120 but on Irix
about 20 which drives
the refinement according to X-ray and totally
destroys the geometry.
There is a special message after the gradients
listing:
Cannot MAKE_U_POSITIVE .
Anyone knows what's happening?
Jan
*******************************************************************
"He is not the slave of the stars but their Maker. Is it not said in all the old stories that He is not a tame lion." C.S.Lewis, The Last Battle ******************************************************************* Jan Dohnalek (Mr.) Institute of Macromolecular Chemistry Heyrovskeho nam. 2, 162 06 Praha 6 Czech Republic (search in the middle of Europe) Tel. : ++4202 20403205 Fax: ++4202 35357981 E-mail: dohnalek@imc.cas.cz ******************************************************************* |