Some remarks on sampling methods in Molecular Dynamics
نویسندگان
چکیده
منابع مشابه
Some Remarks on Sampling Methods in Molecular Dynamics
We present an overview of sampling techniques in molecular dynamics. We start with phase-space sampling techniques, and recall that deterministic methods may suffer from non-ergodicity problems. Then, we focus on methods relying on stochastic perturbations of the usual Hamiltonian dynamics. We also consider the problem of free energy computations, where the measure to sample is supported by a s...
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Copyright and reuse: The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP ...
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ژورنال
عنوان ژورنال: ESAIM: Proceedings
سال: 2008
ISSN: 1270-900X
DOI: 10.1051/proc:072226