Details

Autor(en) / Beteiligte

• Leimkuhler, Benedict
• Matthews, Charles

Titel

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

Ist Teil von

• Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2016-05, Vol.472 (2189), p.20160138-20160138

Ort / Verlag

England: The Royal Society Publishing

Erscheinungsjahr

2016

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• We present an approach to Langevin dynamics in the presence of holonomic constraints based on decomposition of the system into components representing geodesic flow, constrained impulse and constrained diffusion. We show that a particular ordering of the components results in an integrator that is an order of magnitude more accurate for configurational averages than existing alternatives. Moreover, by combining the geodesic integration method with a solvent–solute force splitting, we demonstrate that stepsizes of at least 8 fs can be used for solvated biomolecules with high sampling accuracy and without substantially altering diffusion rates, approximately increasing by a factor of two the efficiency of molecular dynamics sampling for such systems. The methods described in this article are easily implemented using the standard apparatus of modern simulation codes.