Sampling the isothermal-isobaric ensemble by Langevin dynamics

Adaptive resolution simulation in equilibrium and beyond

(2015) H. Wang et al.   European Physical Journal-Special Topics

A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces

(2015) Michele Di Pierro et al.   Journal of Chemical Theory and Computation

Constant pressure and temperature discrete-time Langevin molecular dynamics

(2014) Niels Grønbech-Jensen et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic Dynamics with Correct Sampling for Constrained Systems

(2014) E. A. J. F. Peters et al.   Journal of Chemical Theory and Computation

Exploring the Conformational Dynamics of Alanine Dipeptide in Solution Subjected to an External Electric Field: A Nonequilibrium Molecular Dynamics Simulation

(2014) Han Wang et al.   Journal of Chemical Theory and Computation

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Robust and efficient configurational molecular sampling via Langevin dynamics

(2013) Benedict Leimkuhler et al.   JOURNAL OF CHEMICAL PHYSICS

A simple and effective Verlet-type algorithm for simulating Langevin dynamics

(2013) Niels Grønbech-Jensen et al.   MOLECULAR PHYSICS

Generalised canonical–isokinetic ensemble: speeding up multiscale molecular dynamics and coupling with 3D molecular theory of solvation

(2012) Igor Omelyan et al.   MOLECULAR SIMULATION

Long-Run Accuracy of Variational Integrators in the Stochastic Context

(2010) Nawaf Bou-Rabee et al.   SIAM JOURNAL ON NUMERICAL ANALYSIS

JASMIN: a parallel software infrastructure for scientific computing

(2010) Zeyao Mo et al.   Frontiers of Computer Science in China

A Gentle Stochastic Thermostat for Molecular Dynamics

(2009) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation