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
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: Apr 20, 2011 / big frank

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