[Xplor-nih] Ensemble simulations and time-scaling

[SUSAN VARNUM]

Hi Charles, would it be possible with XPLOR-NIH to reduce configuration space by refining a C-alpha trace with one degree of freedom per residue- torsion angle- and fix all alpha-alpha bond lengths, and still use IVM torsion angle dynamics in ensemble mode?  If so, I'm not certain how to go about this.  It looks like I might need to generate my own psf.  If you think it could work, could you outline what steps I might need to take so I can focus on these steps in the documentation?  Or better, is there an example of something similar that you know of and can point me to?

TIA,
David Lowry
  You might be able to decrease final time a bit. However, configuration
  space is an order of magnitude larger, so (effectively) longer dynamics
  runs are warranted. We currently keep endT constant for different sized
  ensembles.
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