Efficient molecular dynamics using geodesic integration and solvent-solute splitting

Benedict Leimkuhler, Charles Matthews

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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 magnitude more accurate for configurational averages than existing alternatives. Moreover, by combining the geodesic integration method with a solute-solvent force splitting, we demonstrate that stepsizes of at least 8fs 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.
Original languageEnglish
Article number20160138
Number of pages23
JournalProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Issue number2189
Early online date1 May 2016
Publication statusPublished - 31 May 2016


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