SciCADE 2013
International Conference on Scientific Computation and Differential Equations
September 16-20, 2013, Valladolid (Spain)

Invited Talk

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Robust and efficient configurational molecular sampling via Langevin Dynamics

C. Matthews and B. Leimkuhler

Efficient algorithms are of paramount importance in computationally-intensive disciplines such as molecular dynamics. In this talk, we compare a wide variety of numerical methods for solving the stochastic differential equations often encountered in molecular dynamics. We analyse methods based on the application of deterministic impulses, drifts, and Brownian motions in some combination. In computed simulations of alanine dipeptide (both solvated and unsolvated), higher accuracy is obtained without loss of computational efficiency, while allowing large timestep, and with no impairment of the conformational sampling rate. Efficiency improvements of 25% or more in practical timestep size are achieved in vacuum, and with reductions in the error of configurational averages of a factor of ten or more attainable in solvated simulations at large timestep.

Organized by         Universidad de Valladolid     IMUVA