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Hello yun lin <liny.linux at gmail.com> wrote:
> I try to analyze the result of ensemble calculation using the
> scripts 'analyze.py' in eginput/gb1_rdc/. Because an ensemble contains
> several structures, I used the 'MEMBER' term to generate the inputfile
> name:
> inFilename = "ensemble_4_STRUCTURE_MEMBER.sa"
>
> And I added the following statements:
> from ensembleSimulation import EnsembleSimulation
> esim = EnsembleSimulation("ensemble",ensembleSize)
>
> While running the scripts, I got an error:
> ......
> analyze_esim.py(81): potList.append( AvePot(XplorPot('RAMA')) )
The correct way of instantiating XplorPot terms in an ensemble is
AvePot(XplorPot,'RAMA'), so this line should read
potList.append( AvePot(XplorPot,'RAMA') )
best regards--
Charles
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