Free energy basin-hopping
نویسندگان
چکیده
منابع مشابه
Basin Hopping with Occasional Jumping
Basin-Hopping (BH) or Monte-Carlo Minimization (MCM) is so far the most reliable algorithms in chemical physics to search for the lowest-energy structure of atomic clusters and macromolecular systems. BH transforms the complex energy landscape into a collection of basins, and explores them by hopping, which is achieved by randomMonte Carlo moves and acceptance/rejection using the Metropolis cri...
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We introduce grand and semigrand canonical global optimization approaches using basin-hopping with an acceptance criterion based on the local contribution of each potential energy minimum to the (semi)grand potential. The method is tested using local harmonic vibrational densities of states for atomic clusters as a function of temperature and chemical potential. The predicted global minima swit...
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Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can identify low-lying minima for the corresponding mildly frustrated energy landscapes. For small systems the basin-hopping algorithm succeeds in locating both lower...
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It has been known that noise in a stochastically perturbed dynamical system can destroy what was the original zero-noise case barriers in the phase space(pseudo-barrier). Noise can cause the basin hopping. We use the FrobeniusPerron operator and its finite rank approximation by the Ulam-Galerkin method to study transport mechanism of a noisy map. In order to identify the regions of high transpo...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2015
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2015.02.015