Published September 1, 1994
| Version v1
Journal article
Effects of switching functions on the behavior of liquid water in molecular dynamics simulations
- 1. Biosym Technologies, SanDiego, CA (United States)
- 2. Bristol-Myers Squibb Pharmaceutical Research Inst., Princeton, NJ (United States)
Description
At 300 K, abrupt and switched cutoff methods are compared to the Ewald summation method. The switching method reduces the self-diffusion coefficient, makes the liquid more ordered, and strengthens the intermolecular interactions due to a fictitious retarding force introduced by the switching function. 62 refs., 4 figs., 3 tabs
Additional details
Publishing Information
- Journal Title
- Journal of Physical Chemistry
- Journal Volume
- 98
- Journal Issue
- 35
- Journal Page Range
- p. 8785-8792.
- ISSN
- 0022-3654
- CODEN
- JPCHAX
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 28031891
- Subject category
- S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- LENNARD-JONES POTENTIAL; MOLECULAR DYNAMICS METHOD; THERMODYNAMIC PROPERTIES; WATER
- Descriptors DEC
- CALCULATION METHODS; HYDROGEN COMPOUNDS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; POTENTIALS