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Issue 13, 2011
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Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

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Abstract

We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective variables introduced to characterize the rare events are either non-analytical or so complex that computing their derivative is not practical. We illustrate the functioning of the method by studying the homogeneous crystallization in a sample of Lennard-Jones particles. The process is studied by introducing a new collective variable that we call Effective Nucleus Size N. We have computed the free energy barriers and the size of critical nucleus, which result in agreement with data available in the literature. We have also performed simulations in the liquid domain of the phase diagram. We found a free energy curve monotonically growing with the nucleus size, consistent with the liquid domain.

Graphical abstract: Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

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Publication details

The article was received on 27 Jul 2010, accepted on 11 Jan 2011 and first published on 21 Feb 2011


Article type: Paper
DOI: 10.1039/C0CP01335H
Citation: Phys. Chem. Chem. Phys., 2011,13, 5952-5959
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    Temperature accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables

    G. Ciccotti and S. Meloni, Phys. Chem. Chem. Phys., 2011, 13, 5952
    DOI: 10.1039/C0CP01335H

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