Molecular simulations by generalized-ensemble algorithms in isothermal–isobaric ensemble
نویسندگان
چکیده
منابع مشابه
Generalized-ensemble algorithms for molecular simulations of biopolymers.
In complex systems with many degrees of freedom such as peptides and proteins, there exists a huge number of local-minimum-energy states. Conventional simulations in the canonical ensemble are of little use, because they tend to get trapped in states of these energy local minima. A simulation in generalized ensemble performs a random walk in potential energy space and can overcome this difficul...
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In complex systems such as spin systems and protein systems, conventional simulations in the canonical ensemble will get trapped in states of energy local minima. We employ the generalized-ensemble algorithms in order to overcome this multiple-minima problem. Two wellknown generalized-ensemble algorithms, namely, multicanonical algorithm and replica-exchange method, are described. We then prese...
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In complex systems with many degrees of freedom such as spin glass and biomolecular systems, conventional simulations in canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble performs a random walk in potential energy space and overcomes this difficulty. From only one simulation run, one can obtain canonical-ensemble averages of physical quantities as...
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In complex systems with many degrees of freedom such as spin glass and biomolecular systems, conventional simulations in canonical ensemble suffer from the quasi-ergodicity problem. A simulation in generalized ensemble performs a random walk in potential energy space and overcomes this difficulty. From only one simulation run, one can obtain canonical ensemble averages of physical quantities as...
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ژورنال
عنوان ژورنال: Biophysical Reviews
سال: 2019
ISSN: 1867-2450,1867-2469
DOI: 10.1007/s12551-019-00537-y