Hi James -
I don’t have any experience with Profit. However, instead of using "something
like” PyMOL’s `super` command as you asked, you could actually use `super` in
your shell session by launching PyMOL in command line
mode<http://www.pymolwiki.org/index.php/Command_Line_Options>. Of course, you
would need to modify it according to your file naming scheme, but here’s a
working example.
###
#!/bin/bash
REF=reference.pdb
# grab some related pdb files to use and make one of them the reference
# (obviously you won’t have to do this)
i=0
for pdb in 1bbd 7fab 1dba 1plg 1nl0; do
pymol -c -d "fetch ${pdb}, mobile${i}, async=0; save mobile${i}.pdb"
i=$((i+1))
done
mv mobile0.pdb $REF
# align all the mobile files to a selection in the reference file
i=1
for MOB in mobile*.pdb; do
# strip the extensions
R=$(echo $REF | sed 's/\.pdb$//')
M=$(echo $MOB | sed 's/\.pdb$//')
# superimpose and save aligned mobile coordinates
pymol $REF $MOB -c -q -d "super $M, $R and resi 1-110; save
${M}_aligned.pdb"
done
pymol mobile*_aligned.pdb
###
You could also use CEalign if you need something citable, just switch the order
of the arguments to it: `cealign $R and resi 1-110, $M`.
Hope that helps.
Cheers,
Jared
--
Jared Sampson
Xiangpeng Kong Lab
NYU Langone Medical Center
http://kong.med.nyu.edu/
On Sep 19, 2014, at 6:03 AM, James Starlight
<jmsstarli...@gmail.com<mailto:jmsstarli...@gmail.com>> wrote:
Dear all,
I still need some help regarding some algorithm for structural superimposition
of my mobile structures regarding one specified reference using some fitting
method (to avoid changing in the position of the reference.pdb which is very
important for me!)=>something like super command in pymol. Using ProFit I have
faced with some errors during superimposition regarding the chosing reference
(in case where there were some differences in the positions of ref and mob
structures its alignment was not perfect (the mob had not been fully aligned on
the ref) obtaining very big RMSD (20 A!) as the result although its actual
value should be in range of 2-5 A. I'll be thankful for possible sollutions of
this problem using Profit is there are users experienced with this software (mb
it should to define fitting zones or atom subsets more accurately but I have no
ideas here ) or any other alternatives which could be used as parts of the
shell script.
James
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