RE: seeking for software...



Hi Andrea,
 MacroModel (www.schrodinger.com) has a 2-angle dihedral drive
 feature that will do this.
 Regards,
 Hege
 --------------------------------------------
 Hege S. Beard, Ph.D.
 Schrodinger, Inc.      8th Floor, Tower 45
 hege at.at schrodinger.com   120 West 45th Street
 P: 646-366-9555 X101   New York, NY 10036
 F: 646-366-9550        USA
 --------------------------------------------
 > -----Original Message-----
 > From: Computational Chemistry List
 > [mailto:chemistry-request at.at ccl.net]On
 > Behalf Of Andrea Bernini
 > Sent: Monday, July 30, 2001 8:02 AM
 > To: Computational Chemistry list
 > Subject: CCL:seeking for software...
 >
 >
 > Dear CClers,
 > 	I have a small molecule with two rotatable bonds, and I
 > want calculate
 > the energy for every combination of the two angles rotation values
 (in
 > step of, say, 10°). Is anyone aware of software (free would be
 better)
 > capable of computing this?
 >
 > Thanks in advance, Andrea.
 >
 >
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