Subject: Constraints in MOPAC

From: David Bevan <[email-masked]>
Date: Wed, 19 Feb 1997 15:52:02 -0500

How does one constrain a dihedral angle during geometry optimization in
MOPAC 93? I am aware of PATH calculations in which a dihedral can be
changed and the geometry optimized at intervals of the reaction coordinate.
Is there a way to constrain a dihedral when not doing PATH calculations? If
so, is there a way to change the value of the constraining force?

David Bevan

**********************************************
*   Dr. David R. Bevan

*   Dept. of Biochemistry
*   Virginia Polytechnic Institute & State University
*   Blacksburg, VA 24061-0308

*   Telephone: (540) 231-5040

*   FAX: (540) 231-9070

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