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Hello Maria--
>
> I just started to use the python interface of xplor for the refinement
> of my structures (using refine.py scripts from eginput) and I was
> wondering if there is an easy way to loop through a family of starting
> structures instead of using the same starting coordinates always,
> similar to the way I used to do it before with refine.inp :
> evaluate ($filename="pathtostructures/input_"+encode($count)+".pdb")
>
Certainly. You can follow the approach used in the analyze*.py scripts:
at the beginning of the script define a template of your input
structures:
inFilename = "anneal_STRUCTURE.sa" #structures to refine
them at the beginning of the calcOneStructure function add
try:
protocol.initCoords( loopInfo.makeFilename(inFilename) )
except IOError:
return
best regards--
Charles
- --
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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