Single-sweep methods for free energy calculations

Luca Maragliano, Eric Vanden Eijnden

Research output: Contribution to journalArticle

Abstract

A simple, efficient, and accurate method is proposed to map multidimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006)] with a variational reconstruction method using radial-basis functions for the representation of the free energy. TAMD is used to rapidly sweep through the important regions of the free energy landscape and to compute the gradient of the free energy locally at points in these regions. The variational method is then used to reconstruct the free energy globally from the mean force at these points. The algorithmic aspects of the single-sweep method are explained in detail, and the method is tested on simple examples and used to compute the free energy of the solvated alanine dipeptide in two and four dihedral angles.

Original languageEnglish (US)
Article number184110
JournalJournal of Chemical Physics
Volume128
Issue number18
DOIs
StatePublished - 2008

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Free energy
free energy
Molecular dynamics
molecular dynamics
Dipeptides
alanine
Dihedral angle
Alanine
dihedral angle
gradients
Temperature
temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Single-sweep methods for free energy calculations. / Maragliano, Luca; Vanden Eijnden, Eric.

In: Journal of Chemical Physics, Vol. 128, No. 18, 184110, 2008.

Research output: Contribution to journalArticle

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