Escaping free-energy minima.
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.
Laio
Alessandro
A
Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland.
Parrinello
Michele
M
D000409:Alanine / Q000737:chemistry; D002621:Chemistry / Q000379:methods*; D015233:Models, Statistical; D016011:Normal Distribution; D012965:Sodium Chloride / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D014867:Water; D012965:Sodium Chloride; D000409:Alanine