𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A new algorithm for molecular dynamics calculations

✍ Scribed by Søren Toxvaerd


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
463 KB
Volume
47
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


A new method for numerical flux calculat
✍ Gil Katz; Roi Baer; Ronnie Kosloff 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 525 KB

The flux of an evolving wavepacket is the definite time integral of its probability current density. A new method for calculating the flux, based on a Chebychev polynomial expansion of the quantum evolution operator is presented. The central point of the development is that the time integration of t

Simple algorithm for isothermal–isobaric
✍ Harry A. Stern 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 185 KB

We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the ac

Algorithms for clustering molecular dyna
✍ Andrew E. Torda; Wilfred F. van Gunsteren 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 805 KB

Two traditional clustering algorithms are applied to configurations from a long molecular dynamics trajectory and compared using two sets of test data. First, a subset of atoms was chosen to present conformations which naturally fall into a number of clusters. Second, a subset of atoms was selected

Protein calculations on parallel process
✍ J.F. Janak; P.C. Pattnaik 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 456 KB

## Abstract We describe two algorithms for the parallel calculation of a CHARMm‐like force field in macromolecules. For a molecule with a given number of atoms, we show that there is an optimal number of processors leading to a minimum computation time. At the optimum, both the number of processors

Isothermal molecular dynamics calculatio
✍ L.V. Woodcock 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 478 KB

The molecular dynamics algorithm of Verlet is extended to study dense neukai assemblies of charged particles under specified.V-T conditions. Thermodynamic quantities are obtained for liquid alkali chkrides at 1273°K which are in satisfactory agreement with experiment.