Use knowledge about the minima of the energy landscape obtained using global optimization techniques to improve sampling- Global optimization: Fast and powerful methods for exploring phase space. Can easily build up a database of local minima. The reason it can be so fast is that you abandon Bolzmann sampling (e.g. no detailed balance). This can be partially recovered using the harmonic superposition approximation (HSA), but this is valid only at low temperatures.- Exact SENS: Use Hamiltonian replica exchange to attempt swaps with the database of minima during the MCMC. 1. Generate a configuration XHSA randomly (and exactly) from the HSA 2. Accept a swap if E(XHSA) < EMAX and EHSA(X) < EMAX-Approximate SENS: Always accept the swap Nes...
We introduce a novel transition path (TPS) sampling scheme employing nested sampling. Analogous to h...
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, w...
Many enhanced sampling techniques rely on the identification of a number of collective variables tha...
We review a number of recently developed strategies for enhanced sampling of complex systems based o...
The theoretical analysis of many problems in physics, astronomy, and applied mathematics requires an...
We describe a method to explore the configurational phase space of chemical systems. It is based on ...
International audienceSampling the Minimum Energy Path (MEP) between two minima of a system is often...
ABSTRACT: Effective parallel tempering simulations rely crucially on a properly chosen sequence of t...
We describe a method to explore the configurational phase space of chemical systems. It is based on ...
We report an embarrassingly parallel method for the evaluation of thermodynaproperties over an energ...
The nested sampling (NS) method was originally proposed by John Skilling to calculate the evidence i...
Abstract We review the materials science applications of the nested...
The computational analysis of high dimensional surfaces is a fundamental problem across a wide rang...
Configurational freezing (<i>J. Chem. Theory Comput.</i> <b>2011</b>, <i>7</i>, 582) is a method dev...
Nested sampling is a Bayesian sampling technique developed to explore probability distributions loca...
We introduce a novel transition path (TPS) sampling scheme employing nested sampling. Analogous to h...
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, w...
Many enhanced sampling techniques rely on the identification of a number of collective variables tha...
We review a number of recently developed strategies for enhanced sampling of complex systems based o...
The theoretical analysis of many problems in physics, astronomy, and applied mathematics requires an...
We describe a method to explore the configurational phase space of chemical systems. It is based on ...
International audienceSampling the Minimum Energy Path (MEP) between two minima of a system is often...
ABSTRACT: Effective parallel tempering simulations rely crucially on a properly chosen sequence of t...
We describe a method to explore the configurational phase space of chemical systems. It is based on ...
We report an embarrassingly parallel method for the evaluation of thermodynaproperties over an energ...
The nested sampling (NS) method was originally proposed by John Skilling to calculate the evidence i...
Abstract We review the materials science applications of the nested...
The computational analysis of high dimensional surfaces is a fundamental problem across a wide rang...
Configurational freezing (<i>J. Chem. Theory Comput.</i> <b>2011</b>, <i>7</i>, 582) is a method dev...
Nested sampling is a Bayesian sampling technique developed to explore probability distributions loca...
We introduce a novel transition path (TPS) sampling scheme employing nested sampling. Analogous to h...
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, w...
Many enhanced sampling techniques rely on the identification of a number of collective variables tha...