Adapting the inducible multipole solvation model for use in molecular dynamics simulations
β Scribed by Laurent David; Martin J. Field
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 455 KB
- Volume
- 245
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract In the present study a dynamic grid adaptation (DGA) algorithm is utilized for predicting flow around a circular cylinder in subβcritical flow regime at a Reynolds number of 1.4Γ10^5^. The reason for adopting a DGA algorithm is the unsteadiness of the flow field which makes a convention
## Abstract **Symbiosis:** Farβinfrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image
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