Welcome: an Introduction to this Site
NMRPipe: a Comprehensive Software System for Biomolecular NMR
Special Applications: NMR Drug Screening, Automation, and so on
Dipolar Couplings, Chemical Shifts, and Protein Structure
Miscellaneous

Frank's CV, Recent Slides, and Thesis

 

  

 

  Frank Delaglio, Ph.D.

   Software Science Consultant
  13840 Grey Colt Drive
  North Potomac MD 20878 USA

  Tel: 301 806-0867
  Fax: 301 309-8717
  E-mail: delaglio@nmrscience.com



Scripts of the NMRPipe System
vina.tcl: Summarize TALOS predictions in a single table.

Flag Argument Default Description
 -predDir pDir pred Directory of existing predictions.
 -talosDir mDir . TALOS Main Directory: TALOS_DIR.
 -in inName None Input shift table used previously.
 -ref refName None Reference PDB for testing.
 -sum sumName pred.tab Prediction summary output name.
 -map mapName vina.dat Ramachandran Binary Map name.
 -count mc 10 Max match count per triplet.
 -dPhi phiDev 35.0 Max Allowable Phi Std Deviation.
 -dPsi psiDev 35.0 Max Allowable Psi Std Deviation.
 -lim limDeg 35.0 Limit for 'Near Test'.
 -auto Automatic classification (Default).
 -noauto No automatic classification.
Examples:
  vina.tcl -in ubiqCS.tab
  vina.tcl -in ubiqCS.tab -ref xray.pdb
See also:
  talos.tcl Creates predictions by shift homology.
  rama.tcl Graphical interface to inspect results.

[ Home ] [ Terms of Use ] [ Copyright ]
last updated: Apr 20, 2011 / big frank

Contact site designer mimi at mdelaglio@hotmail.com