Singularity free algorithm for molecular dynamics simulation of rigid polyatomics
β Scribed by Evans, Denis J.; Murad, Sohail
- Book ID
- 118153587
- Publisher
- Taylor and Francis Group
- Year
- 1977
- Tongue
- English
- Weight
- 291 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
tasks, which results in considerable CPU time savings. This method is based on selectively limiting the calculation of A method of optimizing molecular dynamics calculations is presented. The method employs multiple time steps across the computhe forces and the neighbor list updating, according to t
The central force model for a water molecule is corrected by adding a three-body term. The present potential fits both an accurate ab initio potential energy surface and the fundamental vibrational frequencies of gas-phase water. The three-body terms allow us to reproduce the gas-phase IR spectrum b