Dear Charles,
I would like to evaluate the energy of the ordered regions of the
calculated structure relative to the reference pdb. To do this, I have
been trying the following approach:
#start
refRMSD = create_PosDiffPot("refRMSD","resi 6:63", pdbFile="reference.pdb")
minim = IVM()
protocol.initMinimize(minim)
minim.potList().append(refRMSD)
minim.group("resi 1:81") #move the protein as a rigid body
minim.run()
#end
However the minimization terminates after the first step:
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 19744.8982715 grad= 3.1735404 refRMSD= 19744.8982715 |
*------------------------------------------------------------------------------*
Powell::step: normal exit.
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 0 -*
| E(poten)= 19744.8982715 grad= 3.1735404 refRMSD= 19744.8982715 |
*------------------------------------------------------------------------------*
Thank you,
Vitaly
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