Related Experiment Video
Updated: Aug 18, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
An approximate but fast method to impose flexible distance constraints in molecular dynamics simulations
Markus Christen1, Wilfred F van Gunsteren
1Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Hönggerberg, CH-8093 Zürich, Switzerland.
Abstract:
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.
Related Concept Videos
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
Mean free path and Mean free time
Distance Problem
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
Maxwell-Boltzmann Distribution: Problem Solving
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
