Frank Delaglio, Ph.D.

19804 Maycrest Way
Germantown MD 20876 USA

301 806-0867
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.