Molecular dynamics [l-S] produces particle trajectories for a.tomic and molecuiar fluids and solids. Time-displaced autocorrelation functions calculated from these trajectoreis are used to study a host of transport, relaxation and light scattering processes [6,7]. The autocorrelation function C(t) o
The influence of molecular dynamics algorithms on the calculated values of data correlations
β Scribed by Juan J. Morales
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 281 KB
- Volume
- 172
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Percentileβbased temperature indices are part of the suite of indices developed by the WMO CCl/CLIVAR/JCOMM Expert Team on Climate Change Detection and Indices. They have been used to analyse changes in temperature extremes for various parts of the world. We identify a bias in percentil
## Abstract We describe two algorithms for the parallel calculation of a CHARMmβlike 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
## Abstract If vibrationally excited molecules are discretised into individual species and proper account is taken of the toroidal geometry in simulating neutrals, some improvement can be made in simulating the anomalous detachment behaviour seen at the outer target of TCV singleβnull lower Lβmode