A pseudo-atom method in potential energy minimization for crystals
β Scribed by Oleg Vinogradov
- Book ID
- 116375150
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 494 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
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
Current macromolecular energy minimization algorithms become inefficient and prone to failure when bond length constraints are imposed. They are required to relieve steric stresses in biomolecules prior to a molecular dynamics simulation. Unfortunately, the latter often require constraints, leading