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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.
|Number of pages||23|
|Journal||Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences|
|Early online date||1 May 2016|
|Publication status||Published - 31 May 2016|
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- 1 Finished
1/07/13 → 30/09/16