Prototype parallel analysis scripts for VMD

March 2014 

Barry Isralewitz
Theoretical and Computational Biophysics Group
NIH Center for Macromolecular Modeling and Bioinformatics
University of Illinois at Urbana-Champaign
barryi@ks.uiuc.edu

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See each directory README for a sample command to run a parallel analysis.  The
analysis runs produce .tml files suitable for reading by the VMD TimeLine
plugin.  The .tml files contain per-residue or per-user-selection analysis
results for every specified time step.


sasa/  
  calculate solvent accessible surface area for all residues

crosscorr/
  calculate MDFF cross-correlation quality-of-fit score for user-defined set of selections
