Short time molecular dynamics simulations: Stressed polyethylene results
β Scribed by Donald W. Noid; George A. Pfeffer
- Book ID
- 105338157
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 682 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0887-6266
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A method for enforcing nuclear Overhauser effect (NOE) distance restraints in molecular dynamics simulations is presented. Rather than model the NOE distance as static, a term is included in the force field such that the distance restraint need only be satisfied as a (r-j} -'I3 weighted time average
We present a novel multiscale approach for molecular dynamics simulations. It is aimed at bridging discrete scales with either coarse grained discrete or continuum scales. The method consists of the waveform relaxation scheme aimed at capturing the high frequency response of atomistic vibrations and