At Thu, 25 Aug 2016 13:13:35 -0700,
Lisa Tuttle wrote:
Hello Lisa--
> Is it possible to use the EEFx potential with ensemble solutions? I am getting
> very nice single structures using EEFx but would prefer to be solving my
> structures as ensembles. I haven’t managed to implement EEFx in any of my
> ensemble scripts (which give okay results, but the single state structures
> using
> EEFx seem better).
>
For refinement, you can follow eginput/gb1_rdc/refine_eefx.py, for
modifying an EnsembleSimulation script to replace repel with EEFx,
with one difference. Briefly, to the top of your script (before
loadPDB or initParams):
import eefxPotTools
eefxPotTools.initEEFx()
Then, replace the XPLOR VDW setup with an ensemble-averaged EEFXPot term:
#nonbonded term
from eefxPotTools import create_EEFxPot
eefxpot=AvePot(create_EEFxPot("eefxpot",selection=AtomSel('not PSEUDO',
esim.member())))
potList.append(eefxpot)
rampedParams.append(MultRamp(0.1,1.0,"eefxpot.setScale(VALUE)"))
Please let me know if you have problems with this.
Charles
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