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Umbrella sampling

Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity… Expand
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Papers overview

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Highly Cited
2011
Highly Cited
2011
Foreword Stephen P. Brooks, Andrew Gelman, Galin L. Jones, and Xiao-Li Meng Introduction to MCMC, Charles J. Geyer A short… Expand
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Review
2011
Review
2011
The calculation of free-energy differences is one of the main challenges in computational biology and biochemistry. Umbrella… Expand
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Highly Cited
2010
Highly Cited
2010
The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set… Expand
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Highly Cited
2009
Highly Cited
2009
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be… Expand
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2005
2005
We describe the application of the umbrella sampling technique well known from equilibrium Monte Carlo to dynamical, non… Expand
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2003
2003
We propose an extension of umbrella sampling in which the pertinent range of states is subdivided in windows that are sampled… Expand
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Highly Cited
1997
Highly Cited
1997
A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique… Expand
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Highly Cited
1994
Highly Cited
1994
An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations… Expand
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Highly Cited
1992
Highly Cited
1992
A method of recording information on a thin film of thermoplastics material over a generally circular recording area, comprises… Expand
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Highly Cited
1987
Highly Cited
1987
A self-consistent procedure is described for the determination of the non-Boltzmann bias for the umbrella sampling technique of… Expand
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