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
  325 Union Avenue #212
  Campbell CA 95008 USA


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



Scripts of the NMRPipe System
name2torsion.tcl: Convert Named Torsion Input to DYNAMO Format.

Flag Argument Default Description
 -in inName torsion.txt Torsion Names/Values (See Below).
 -pdb pdbName ref.pdb Corresponding PDB (for Atom Names).
 -seg segName PROT Segment Name.
 -fc fc 1.0 Force Constant.
Optional Adjustment of Torsion Range:
 -da daDeg 0.0 +/- Degrees for Angular Range.
 -a aScale 1.0 Angular Range Scale Factor.
Input Line Formats:
  torsionName resID torsionValue
  torsionName resID torsionValue torsionRange
  torsionName resID unusedValue torsionLo torsionHi
Recognized Torsion Names for Proteins:
  phi psi alpha omega chi1 ...
Recognized Torsion Names for DNA/RNA:
  alpha beta gamma delta epsilon zeta chi v0 v1 v2 v3 v4

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last updated: Jul 4, 2012 / big frank

Contact site designer mimi at mdelaglio@hotmail.com