Escaping free-energy minima
Alessandro LaioCentro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland; and Department of Chemistry, Eidgenössische Technische Hochschule, Hönggerberg HCI, CH-8093 Zurich, SwitzerlandMichele ParrinelloCentro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland; and Department of Chemistry, Eidgenössische Technische Hochschule, Hönggerberg HCI, CH-8093 Zurich, Switzerland
2002en
ABI
Аннотация
We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.
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