[no subject]



I see one problem immediately with this approach:
 As you step the torsions, one might expect internal bond angles to change.
 In particular, as VDW interactions rise as 1 / R^12, as two atoms get
 closer during the torsion rotation, internal bond angles are likely
 to open to relieve the VDW energy. Look at the example of
 the central torsion of butane:
 C1---C--(T)--C---C2
 If T = 180, C1 and C2 are maximally distant and VDW energy in minimized
 If T = 0, C1 and C2 are closest and one or more of the internal C-C-C bond
 angles opens to relieve the strain.
 Hope this helps,
 --andrew
 Dr. Andrew Smellie,
 CombiChem Inc.
 1804 Embarcadero Road,
 Palo Alto, CA 94303
 Phone: (650)-842-0560
 FAX: (650-842-0575
 email: asmellie-: at :-combichem.com
 Answer 5: