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A method for energy-loss and range calculations based on empirical approximations

✍ Scribed by Clyde S. Zaidins

Publisher
Elsevier Science
Year
1974
Weight
246 KB
Volume
120
Category
Article
ISSN
0029-554X

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B-spline method for energy minimization
B-spline method for energy minimization in grid-based molecular mechanics calculations
✍ Oberlin, Daniel; Scheraga, Harold A. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 271 KB πŸ‘ 1 views

A method is described for molecular mechanics calculations based on a cubic B-spline approximation of the potential energy. This method is useful when parts of the system are allowed to remain fixed in position so that a potential energy grid can be precalculated and used to approximate the interact