Force constant refinement in cartesian coordinates
β Scribed by G. Bauer; H. Mikosch
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 242 KB
- Volume
- 142
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Modifications are made to a previously published algorithm for constrained optimization in Cartesian coordinates (J. Comp. Chem., 13,240, 1992) to incorporate both fmed and dummy atoms. Standard distance and angle constraints can now be specified with respect to dummy atoms, greatly extending the ra
## Abstract We develop a forceβconstant refinement procedure which we believe capable of being used in problems of large molecules and biopolymers. The procedure is based on a Greenβfunction expression which relates changes in frequency to changes in force constants. The method does not require tha
## Abstract Some force constants associated with the internal coordinates that sense handedness or chirality can have opposite signs in the enantiomers of chiral molecules. Examples of such force constants include interaction force constants between a torsional and stretching or bending internal co