[Chimera-users] scan and minimization of dihedral angle
milo at nmrfam.wisc.edu
Sun Aug 24 08:11:34 PDT 2014
I want to to a potential energy scan of a dihedral (of a small organic
molecule) by setting a dihedral angle, fixing those atoms involved, and
doing a minimization. Then incrementing the angle and repeating. I can
currently do all of this by using the gui (set torsion angle in
build_structure,minimize with selected atoms fixed , then save and edit the
final energies for each angle in reply log). I'm sure that this can be done
with python. I am wondering if there is an available script to do this
all. As input I would have a set of torsion angles and as output I would
like a table of angle and energy.
National Magnetic Resonance Facility at Madison
An NIH-Supported Resource Center
W. Milo Westler, Ph.D.
Department of Biochemistry
University of Wisconsin-Madison
DeLuca Biochemistry Laboratories
433 Babcock Drive
Madison, WI USA 53706-1544
EMAIL: milo at nmrfam.wisc.edu
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