Virtual‐Move Parallel Tempering | Zendy

Coluzza Ivan | Zendy; Frenkel Daan | Zendy

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Virtual‐Move Parallel Tempering

Author(s) -

Coluzza Ivan,

Frenkel Daan

Publication year - 2005

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.200400629

Subject(s) - parallel tempering , tempering , sampling (signal processing) , umbrella sampling , energy landscape , computer science , computational science , parallel computing , energy (signal processing) , efficient energy use , scheme (mathematics) , algorithm , chemistry , biological system , computational chemistry , molecular dynamics , materials science , mathematics , artificial intelligence , computer vision , engineering , statistics , electrical engineering , metallurgy , filter (signal processing) , mathematical analysis , bayesian probability , monte carlo molecular modeling , biology , biochemistry , markov chain monte carlo

Efficient sampling: Free‐energy landscapes for the refolding of a model protein are computed with the conventional adaptive parallel‐tempering (APT) scheme and the virtual‐move parallel‐tempering (VMPT) algorithm (a and b, respectively, in the picture). There is a striking difference in the sampling efficiency of the two methods. VMPT generates a fairly complete free‐energy landscape, whereas APT only generates fragments.

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