Calculation of free-energy differences using exponential-work averaging methods is examined, focusing on the amount of sampling required to converge to an accurate result. We review prior research that has demonstrated that the necessary amount of sampling scales exponentially with the dissipated work associated with the reverse trajectory. We demonstrate the result through a pedagogical application to a model process involving adiabatic compression and expansion of a gas. Key words: molecular simulation; free-energy perturbation; non-equilibrium wor
The machinery of life is composed of molecules such as DNA and proteins. Technology has brought us t...
The potential of mean force (PMF) calculation in single molecule manipulation experiments performed ...
We present a careful comparison of efficiency and precision for several free energy difference metho...
ABSTRACT: Equilibrium free-energy differences can be computed from non-equilibrium molecular dynamic...
Abstract: A challenge in free energy calculation for complex molecular systems by computer simulatio...
We review the slow-growth method for computing free energy changes for processes in conformation spa...
Abstract: A promising method for calculating free energy differences F is to generate nonequilibrium...
A promising method for calculating free energy differences Delta F is to generate non-equilibrium da...
The possibility of estimating equilibrium free-energy profiles from multiple non-equilibrium simulat...
Methods to compute free energy differences between different states of a molecular system are review...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
Equilibrium free-energy differences can be computed from nonequilibrium molecular dynamics (MD) simu...
Many quantities that are standardly used to characterize a chemical system are related to free-energ...
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms ...
International audienceThe past decades have witnessed significant progress in the field of molecular...
The machinery of life is composed of molecules such as DNA and proteins. Technology has brought us t...
The potential of mean force (PMF) calculation in single molecule manipulation experiments performed ...
We present a careful comparison of efficiency and precision for several free energy difference metho...
ABSTRACT: Equilibrium free-energy differences can be computed from non-equilibrium molecular dynamic...
Abstract: A challenge in free energy calculation for complex molecular systems by computer simulatio...
We review the slow-growth method for computing free energy changes for processes in conformation spa...
Abstract: A promising method for calculating free energy differences F is to generate nonequilibrium...
A promising method for calculating free energy differences Delta F is to generate non-equilibrium da...
The possibility of estimating equilibrium free-energy profiles from multiple non-equilibrium simulat...
Methods to compute free energy differences between different states of a molecular system are review...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
Equilibrium free-energy differences can be computed from nonequilibrium molecular dynamics (MD) simu...
Many quantities that are standardly used to characterize a chemical system are related to free-energ...
As shown by Jarzynski, free energy differences between equilibrium states can be expressed in terms ...
International audienceThe past decades have witnessed significant progress in the field of molecular...
The machinery of life is composed of molecules such as DNA and proteins. Technology has brought us t...
The potential of mean force (PMF) calculation in single molecule manipulation experiments performed ...
We present a careful comparison of efficiency and precision for several free energy difference metho...