MDMS: Molecular dynamics meta-simulator for evaluating exchange type sampling methods
نویسندگان
چکیده
منابع مشابه
Evaluation of Enhanced Sampling Provided by Accelerated Molecular Dynamics with Hamiltonian Replica Exchange Methods
Many problems studied via molecular dynamics require accurate estimates of various thermodynamic properties, such as the free energies of different states of a system, which in turn requires well-converged sampling of the ensemble of possible structures. Enhanced sampling techniques are often applied to provide faster convergence than is possible with traditional molecular dynamics simulations....
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2012
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.07.015