✦ LIBER ✦
On the efficient evaluation of torques and forces for anisotropic potentials in computer simulation of liquids composed of linear molecules
✍ Scribed by P.S.Y. Cheung
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 310 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A methoci for de&kg formulae that are independent of tire choke of coordinates is given for the torques snd forces acting on liiear molecuIes interacting via angular dependent psir potentials of zny form. These formtie are shown to be particukrly efficient for computer simuhtions,
1. introduction
Angle dependent pair potentiais are of increasing importance in the simulation of molecular fluids by the method of molecular dynamics [l-4] _ In -these ~~cu~at~o~s, a subs~anti~ part of the computer time is expended on the evaluation of the forces and torques between the molecules. It is therefore important that efficient algorithms