James - you are a bit out of date. All the more recent version of
MLPHARE do fix one coordinate
Eleanor
James Holton wrote:
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MLphare does not automatically fix one parameter. It will complain
when you do refine such an indeterminant parameter, but it will not
change your script for you.
You need to fix "z" of one atom if you are in P3x, P4x, P6x (without a
-22 or -212 at the end).
You need to fix "y" for one atom if you are in P2, P21, or C2.
You need to fix "x", "y", and "z" for one atom if you are in P1.
Now for my plug:
Phaser Elves (Not to be confused with Randy Read's molecular
replacement program "phaser") handles all this automatically in the
mlphare.com script that it generates.
http://bl831.als.lbl.gov/~jamesh/elves/manual/phaser.html
You can even use Phaser Elves as a "filter" to clean up an mlphare
script if you don't want Elves to run the script.
-James Holton
MAD Scientist
Vincenzo Carbone wrote:
Hi guys,
I was wondering when it comes to polar space groups like P65 and P61,
how and when do you fix the z coordinates. Does the ccp4 program (in
particular mlphare) do this automatically?
Thanks,
vince
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