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ABSTRACT:
SUBMITTER: Leimkuhler B
PROVIDER: S-EPMC4893190 | biostudies-literature | 2016 May
REPOSITORIES: biostudies-literature
Leimkuhler Benedict B Matthews Charles C
Proceedings. Mathematical, physical, and engineering sciences 20160501 2189
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 ...[more]