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
pdbSelect.tcl: Select DYNAMO PDB Files Based on Energy and RMS Values.

Flag Argument Default Description
 -pdb pdbList DYNAMO PDB Files to Analyze
 -n eCount Max Number of Lowest Energy Structures to List.
 -cond cStr Keyword/RMS Max Value Pairs for Selection.
 -inv Invert the Selection.
Keywords (Not Case-Sensitive):
  bond dist angle improper torsion j dc cs pcs noe hbond
  radGyr ds ac vdw pe ke temp grad
Example:
   pdbSelect.tcl -n 10 -cond noe 0.1 torsion 2.0 -pdb ref.gmc/dyn*.pdb

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last updated: Apr 20, 2011 / big frank

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