Fixed Final Ensemble in GAJOE

Linear (OLIGOMER), and non-linear (MIXTURE) analysis, singular value decomposition (SVDPLOT), addition of missing fragments (BUNCH, CORAL), analysis of flexible systems (EOM/RANCH & GAJOE), flexible refinement of high-resolution models (SREFLEX)
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mkthomps
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Fixed Final Ensemble in GAJOE

#1 Post by mkthomps » 2017.05.24 21:32

Can you fix the final number of conformers to include in the final ensemble?

I would like to compare final ensembles of 5, 10, 15, 20, etc.

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AL
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gajoe --fixed=5

#2 Post by AL » 2017.05.29 13:43

In the interactive mode there is a question Ensemble size fixed? - type "Y" and follow the other questions.
Or use the "--fixed" option.

mkthomps
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Re: Fixed Final Ensemble in GAJOE

#3 Post by mkthomps » 2017.06.13 23:22

That doesn't seem to work.

Ensemble Size Fixed.......................:yes
Number of curves per ensemble........:20

Still get final ensembles of 3-5.

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