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



NMRWish Built-In TCL Functions
dynDynamics: Take a dynamics step in a simulated annealing molecular structure calculation.

dynDynamics: Initiate or Continue Dynamics.
Flag Argument Default Description
 -src pdbSrc Source of Structure.
 -init Initialize Dynamics.
 -final Final Dynamics Step.
 -temp temp 500 Dynamics Temperature.
 -tempControl tc 1 Temperature Control Factor.
 -timeStep step 1 Time Step.
Center of Mass Motion and Rotation:
 -center Remove Motion (Default).
 -nocenter Leave Motion Unaltered.

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last updated: Jan 22, 2009 / big frank

Contact site designer mimi at mdelaglio@hotmail.com