One way I use is to merge all Fcalcs into one mtz file.
You have to convert the old XPLOR output to mtz, and ditto the new.
Use CAD to put them all together (with different labels of course!) Then
run scaleit to check the "Riso" between the Fcalcs. Obviously the same
model should give the same Fcs but maybe the relative scaling is different?
Eleanor Dodson
David Roberts wrote:
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I know this is not the XPLOR newsgroup, but I also know that most of you
are crystallographers and are familiar with XPLOR, so I thought I'd
simply ask here without joining yet another listserve. Sorry if this
bothers anybody.
Anyway, you may all remember that you helped me considerably a few weeks
back, when deciding to throw away my old SGI's and get a Linux system.
I did just that (though I didn't throw them out yet), and have an AMD64
system up and running with Fedora Core 5 (I had it around, I may try
something else later but it was convenient).
I tried to download/install xplor several times with no luck. I simply
could not get xplor or cns to install and work (cns would compile but it
didn't work, meaning compiler errors). I followed the cns web site info
and reinstalled libraries as it stated but apparently I am still doing
something wrong.
So, I did a google search and found a version of xplor that is
pre-compiled and works fine (xplor-NIH). I downloaded this and it's
working fine (so what's the question).
The question is this: I took old data that had been through xplor
before. using the exact same input scripts, topology files, etc..., I
ran them again with the "new" xplor. It is very fast, but the striking
thing is that my R-factors are 5-10% lower (both R and R-free) than they
were on the other machine. The number of reflections is identical, and
everything seems to be the same, but the R-factors.
What does this mean??? How can I validate this to ensure that this new
xplor (or my old one for that matter) is giving me numbers I can
trust???
Thanks
Dave Roberts
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