EPJ Special Topics (EPJ ST)

Open Access

Editorial

Editorial - Constraints: From physical principles to molecular simulations and beyond p. 1

G. Ciccotti and P. Echenique

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01516-x

Review

The canonical equilibrium of constrained molecular models p. 5

P. Echenique, C.N. Cavasotto and P. García-Risueño

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01517-9

Corrected potential energy functions for constrained molecular dynamics p. 55

R.D. Skeel and S. Reich

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01518-8

Review

On two possible definitions of the free energy for collective variables p. 73

C. Hartmann, J.C. Latorre and G. Ciccotti

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01519-7

Review

Constraint methods for determining pathways and free energy of activated processes p. 91

J. Schlitter

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01520-2

Coarse-graining stiff bonds p. 107

P. Español, J.A. de la Torre, M. Ferrario and G. Ciccotti

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01521-1

Stochastic-dynamical thermostats for constraints and stiff restraints p. 131

J. Bajars, J. Frank and B. Leimkuhler

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01522-0

Review

Ambient space formulations and statistical mechanics of holonomically constrained Langevin systems p. 153

J. Walter, C. Hartmann and J.H. Maddocks

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01523-y

Review

Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics p. 183

T.-Q. Yu and M.E. Tuckerman

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01524-x

Review

SHAKE parallelization p. 211

R. Elber, A.P. Ruymgaart and B. Hess

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01525-9

Review

Constrained macromolecular chains at thermal equilibrium: A quantum-mechanical approach p. 225

R.F. Alvarez-Estrada and G.F. Calvo

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01526-8

Review

On the use of slow manifolds in molecular and geophysical fluid dynamics p. 259

T. Hundertmark and S. Reich

Published online: 13 December 2011

DOI: 10.1140/epjst/e2011-01527-7

EPJ

The European Physical Journal Special Topics

Volume 200 (November II 2011)

Constraints: From Physical Principles to Molecular Simulations and Beyond

Editorial - Constraints: From physical principles to molecular simulations and beyond p. 1

The canonical equilibrium of constrained molecular models p. 5

Corrected potential energy functions for constrained molecular dynamics p. 55

On two possible definitions of the free energy for collective variables p. 73

Constraint methods for determining pathways and free energy of activated processes p. 91

Coarse-graining stiff bonds p. 107

Stochastic-dynamical thermostats for constraints and stiff restraints p. 131

Ambient space formulations and statistical mechanics of holonomically constrained Langevin systems p. 153

Constrained molecular dynamics in the isothermal-isobaric ensemble and its adaptation for adiabatic free energy dynamics p. 183

SHAKE parallelization p. 211

Constrained macromolecular chains at thermal equilibrium: A quantum-mechanical approach p. 225

On the use of slow manifolds in molecular and geophysical fluid dynamics p. 259

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