An approximate but fast method to impose flexible distance constraints in molecular dynamics simulations.
A fast but approximative method to apply flexible constraints to bond lengths in molecular dynamics simulations is presented and the effects of the approximation are investigated. The method is not energy conserving, but coupling to a temperature bath results in stable simulations. The high frequencies from bond-length vibrations are successfully removed from the system while maintaining the flexibility of the bonds. As a test liquid neopentane is simulated at different pressures. Energetic and dynamic properties are not affected by the new flexible constraint simulation method.
Christen
Markus
M
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
van Gunsteren
Wilfred F
WF