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
rotDC.tcl: Rotate PDB Structure onto One or More DC Alignment Frames.

Input Files:
Flag Argument Default Description
 -pdb pdbName ref.pdb PDB Input File
 -in dcInList dCalc[A-Z].tab DC Input Tables
PDB Output Files:
 -out outName rot.pdb Structures Rotated Onto Alignment Frames.
 -rel relName rel.pdb Relative Alignment Frames on Structure.
 -tmp tmpName tmp.pdb Temporary Output Name.
Other Options:
 -chain chain None New Chain Name for Output.
 -seg seg None New Segment Name for Output.
 -scale s 1.0 Tensor Size Scale Factor.
 -tx tx 0.0 Additional X-Axis Translation to Append.
 -ty ty 0.0 Additional Y-Axis Translation to Append.
 -tz tz 0.0 Additional Z-Axis Translation to Append.
 -rx rx 0.0 Additional X-Axis Rotation to Append.
 -ry ry 0.0 Additional Y-Axis Rotation to Append.
 -rz rz 0.0 Additional Z-Axis Rotation to Append.
 -axis Insert Axis Information (Default).
 -noaxis No Axis Information.
 -halo Insert Halo Information.
 -nohalo No Halo Information (Default).
 -ignore Ignore Segment Name Info.
Notes:
  DC input tables must have DATA for tensor EULER_ANGLES and S_XYZ.

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last updated: Apr 20, 2011 / big frank

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