In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics and different variants of Dissipative Particle Dynamics (DPD), applicable to systems with or without constraints. The algorithms are based on the impulsive application of friction and noise, thus avoiding the computational complexity of algorithms that apply continuous friction and noise. Simulation results on thermostat strength and diffusion properties for ideal gas, coarse-grained (MARTINI) water, and constrained atomic (SPC/E) water systems are discussed. We show that the measured thermal relaxation rates agree well with theoretical predictions. The influence of various parameters on the diffusion coefficient is discussed.</p
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
Molecular dynamics (MD) computations aim to simulate materials at the atomic level by approximating...
In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics ...
This thesis addresses the sampling problem in a high-dimensional space, i.e., the computation of av...
AbstractWe examine the formulation and numerical treatment of dissipative particle dynamics (DPD) an...
Several Brownian Dynamics numerical schemes for treating stochastic differential equations atthe pos...
Temperature control algorithms in molecular dynamics (MD) simulations are necessary to study isother...
AbstractWe review and compare numerical methods that simultaneously control temperature while preser...
Adaptive Langevin dynamics is a method for sampling the Boltzmann-Gibbs distribution at prescribed t...
International audienceLangevin dynamics is a versatile stochastic model used in biology, chemistry, ...
Computer simulation of complex nonlinear and disordered phenomena from materials science is rapidly ...
A stochastic algorithm based on the Langevin equation has been recently proposed to simulate rarefie...
The lecture outlines the most important mathematical facts about stochastic processes which are desc...
Molecular dynamics is used for simulating chemical systems with the goal of studying a large range o...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
Molecular dynamics (MD) computations aim to simulate materials at the atomic level by approximating...
In this article, we present several algorithms for stochastic dynamics, including Langevin dynamics ...
This thesis addresses the sampling problem in a high-dimensional space, i.e., the computation of av...
AbstractWe examine the formulation and numerical treatment of dissipative particle dynamics (DPD) an...
Several Brownian Dynamics numerical schemes for treating stochastic differential equations atthe pos...
Temperature control algorithms in molecular dynamics (MD) simulations are necessary to study isother...
AbstractWe review and compare numerical methods that simultaneously control temperature while preser...
Adaptive Langevin dynamics is a method for sampling the Boltzmann-Gibbs distribution at prescribed t...
International audienceLangevin dynamics is a versatile stochastic model used in biology, chemistry, ...
Computer simulation of complex nonlinear and disordered phenomena from materials science is rapidly ...
A stochastic algorithm based on the Langevin equation has been recently proposed to simulate rarefie...
The lecture outlines the most important mathematical facts about stochastic processes which are desc...
Molecular dynamics is used for simulating chemical systems with the goal of studying a large range o...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum ...
Molecular dynamics (MD) computations aim to simulate materials at the atomic level by approximating...