ABF calculation with TclForces script in the configuration file

From: govardhan reddy (greddy1_at_umd.edu)
Date: Fri Jan 16 2009 - 09:18:40 CST


I am interested in performing an ABF calculation. But I need to apply
harmonic restraints on parts of the protein to keep it stable. I have
a TCL script in the configuration file which does that. But if I need
to perform the ABF calculation which also uses the TclForces and
TclForcesScript, I cannot call the TclForces command from the
configuration file to apply the harmonic restraints on the protein.
What is the best way to perform ABF calculation and at the same time
apply harmonic constraint on the protein to keep it stable.


Govardhan Reddy
Research Associate
Institute for Physical Science and Technology
University of Maryland-College Park
College Park, MD - 20742
Phone: +1-301-405-4822
Fax: +1-301-314-9404

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