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Hello Andrea--
Please use the following snippet if you wish the energy over the
ensemble:
enoe = AvePot(create_NOEPot('enoe','hbond.tbl',
esim=esim.member().subSim()))
enoe.setScale( 30. ) #initial value
enoe.setDOffset(0.)
enoe.setHardExp(2 )
enoe.setThreshold(0.1)
enoe.setPotType( "hard" )
enoe.setAveType( "sum" )
potList.append( enoe )
rampedParams.append(MultRamp(2.0,30.0,
"enoe.setScale( VALUE );" +
"command('noe scale all VALUE end')"))
This is usually appropriate for deduced hydrogen bond restraints. If,
instead the term corresponds to true NOE data, the 1/r^6 average should
be applied to the ensemble and the term should instead be created as:
enoe = create_NOEPot('enoe','file.tbl')
I will update the example script to make this clearer.
best regards--
Charles
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