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Understanding Molecular Simulation || Some General Purpose Algorithms

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Book ID
120186174
Publisher
Elsevier
Year
2002
Weight
118 KB
Category
Article
ISBN
0122673514

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Vectorizing a general purpose molecular
✍ Olle Teleman; Bo JΓΆnsson πŸ“‚ Article πŸ“… 1986 πŸ› John Wiley and Sons 🌐 English βš– 874 KB

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