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
orientDC.tcl: Find Optimal Orientation for Two Domains Using Dipolar Couplings.

Flag Argument Default Description
 -ref refPDBName ref.pdb Reference (Fixed) PDB Input File.
 -pdb rotPDBName rot.pdb PDB Input File To Be Rotated.
 -dc dcNameList dObs*.tab DC Input Tables.
 -tab tabName orient.tab Output Table of Orientation Maxima.
 -save Save Surfaces surf*/r%03d.dat
 -nosave No Surface File Output (Default).
 -verb Verbose Mode ON (Default).
 -noverb Verbose Mode OFF.
 -ignore Ignore Seg/Chain Information.
 -exit Exit After Grid Search is Complete.
PDB Output Templates:
 -or orPDBName orient%d.pdb Output of Rotated PDB.
 -out outName complex%d.pdb Output of Rotated PDB and Ref.
 -n bestCount 2 Number of Orientations to Save.
Rotation Grid Search Parameters, Degrees:
 -rx1 rx1 -180.0 X-Axis Starting Rotation.
 -rxn rxn 180.0 X-Axis Ending Rotation.
 -rxStep rxStep 5.0 X-Axis Rotation Step.
 -ry1 ry1 -180.0 Y-Axis Starting Rotation.
 -ryn ryn 180.0 Y-Axis Ending Rotation.
 -ryStep ryStep 5.0 Y-Axis Rotation Step.
 -rz1 rz1 0.0 Z-Axis Starting Rotation.
 -rxn rzn 180.0 Z-Axis Ending Rotation.
 -rzStep rzStep 5.0 Z-Axis Rotation Step.

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last updated: Apr 20, 2011 / big frank

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