Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores
β Scribed by Ilian T. Todorov; Neil L. Allan; J. A. Purton; Martin T. Dove; William Smith
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 360 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0022-2461
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract Recently, the importance of proline ring pucker conformations in collagen has been suggested in the context of hydroxylation of prolines. The previous molecular mechanics parameters for hydroxyproline, however, do not reproduce the correct pucker preference. We have developed a new set
Recently much attention has been paid to high-performance computing and the development of parallel computational strategies and numerical algorithms for large-scale problems. In this present study, a ΓΏnite element procedure for the dynamic analyses of anisotropic viscoelastic composite shell struct
## Abstract Based on our critique of requirements for performing an efficient molecular dynamics simulation with the particleβmesh Ewald (PME) implementation in GROMACS 4.5, we present a computational tool to enable the discovery of parameters that produce a given accuracy in the PME approximation
The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli