Efficient molecular dynamics using geodesic integration and solvent–solute splitting
نویسندگان
چکیده
منابع مشابه
Efficient molecular dynamics using geodesic integration and solvent–solute splitting
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. Moreo...
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ژورنال
عنوان ژورنال: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
سال: 2016
ISSN: 1364-5021,1471-2946
DOI: 10.1098/rspa.2016.0138