*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Dear Andreas,
What you want to do with molecular replacement, is to find a few copies
of the same molecule. Therefore you need to define the file containing
the search model only once.
The number of copies to search for is defined either automatically,
based on size of the molecule, spacegroup and unit cell dimensions,
or manually, if you expect that the crystal is too sparse or the
model is partial.
If you run MOLREP from command line, you need to enter interactive mode
(option-key "-i" in the example below) to define the number of copies
to search for:
molrep -f xxxx.mtz -m xxxx.pdb -i <enter>
nmon 4 <enter>
<enter>
Similarly you can do this in scripts:
molrep -f xxxx.mtz -m xxxx.pdb -i <<+
nmon 4
+
There are plenty of keywords you can use in the interactive mode to
control
the behaviour of the program and to use different modes. To see
description of
available keywords:
molrep -h
Best wishes
Alexei
On 27 Oct 2006, at 08:36, [EMAIL PROTECTED] wrote:
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Hey all,
I have asked molrep (Mac binary) to search for four copies of my
model:
molrep_mac -f data.mtz -m model.pdb -m model.pdb -m model.pdb -m
model.pdb
For some models, the results was a solution containing four copies
of the
model. Curiously, there was one case of five copies in the final pdb.
Did I not define my search correctly? Or will molrep always place
as many
copies of the model as possible? I tried to run molrep with
options m,
m2, m3, m4, which failed because options m3 and m4 are not allowed.
Currently I'm running 'molrep_mac -f data.mtz -m model.pdb -m2
model.pdb'
just to see.
What is the right way of doing searches for a defined number of
copies of
one model?
Thanks.
Andreas
--
--> Andreas Förster <--
8 rue Doudart de Lagrée, 38000 Grenoble
+33.(0)438.866201
b5foan at skype and yahoo messenger
docandreas.blogspot.com
