The organization of the highly vectorizable molecular dynamics simulation program ARGOS is described. The specific choice of the data structure and the separation of the calculation of interactions involving solutes and solvent molecules allows a considerable improvement in computation speed. Illust
Molecular geometry and substituent generation: A mathcad program
β Scribed by L. Glasser
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 200 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0097-8485
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π SIMILAR VOLUMES
A molecular dynamics program for arbitrary molecular mixtures is presented. All intramolecular degrees of freedom are treated explicitly, which means that the program is based on central forces only. A double time step technique has been devised in order to separate rapidly varying, covalent forces
Relations between an earlier generalization of molecular symmetry called symmorphy and a molecular equivalence based on diffeomorphisms of electron Ε½ density functional graphs the so-called DFG equivalence introduced in our previous . work are analyzed. Any two DFG-equivalent electron density functi
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