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
pdb2torsion.tcl: Create DYNAMO Torsion Restraint Table from PDB Phi/Psi Angles.

Flag Argument Default Description
 -ref refName pdbName PDB Input For Sequence.
 -in pdbName ref.pdb PDB Input For Angles.
 -tor tName NONE Existing Torsions to Append.
 -seg segName None Default Output Seg Name.
 -r1 r1 First First Residue Output Range.
 -rN rN Last Last Residue Output Range.
 -a1 a1 r1 First Residue in Input Range.
 -id firstID 1 First Restraint INDEX Number.
 -excl eList None List of Residues to Exlude.
 -group gID 1 Restraint GROUP Number.
 -dPhi dPhi 1.0 Desired +/- for Phi Angle, Degrees.
 -dPsi dPsi 1.0 Desired +/- for Psi Angle, Degrees.
 -fc fc 1.0 Force Constant.
 -nohdr Suppress Output Table Header.

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last updated: Jul 4, 2012 / big frank

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