This paper introduces a new computational method for molecular dynamics. The method combines the Backward‐Euler scheme for the solution of stiff differential equations with a Langevin‐equation approach to the establishment of thermal equilibrium. The method allows the user to choose a cutoff frequency ωc. Vibrational modes with frequencies below ωc will be fully excited (receive a mean energy of kT per mode), while modes with frequencies greater than ωc will be effectively frozen by the method. By setting ωc = kT/h, one can obtain reasonable agreement with the quantum‐mechanical energy distribution among the various modes, despite the classical character of the computation.
|Original language||English (US)|
|Number of pages||31|
|Journal||Communications on Pure and Applied Mathematics|
|State||Published - Oct 1989|
ASJC Scopus subject areas
- Applied Mathematics