Hi,
I would like to have two separate parts of the shape term or two separate
RMSD terms for two independent domains. Can you suggest some syntax for
this?
I have a single replica simulation and would like to use the shapePot term.
The problem is that I am a little confused regarding the syntax.
191 from shapePot import ShapePot
192 shapeSelN = AtomSel("(resi 7:72) and (name CA))")
193
194 trace.resume()
195 shapeN = ShapePot("shapeN",shapeSelN)
196 print "shapeN selection includes %d atoms" % len( shapeN.atomSel() )
197 shapeN.setSizeScale( 1 )
198 shapeN.setOrientScale( 0 )
199 shapeN.setSizePotType("square") #allow small size error
200 shapeN.setSizeTol(2)
201 shapeN.setTargetType("molecule")
202
203 potList.add( shapeN )
I presume that a block like this should work, but how can I specifiy that I
want the shape restrained to that of the a given starting or reference
structure?
Bryn
Sent from my iPod
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20100929/542bc13d/attachment.html
