Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability

Enhanced sampling in molecular dynamics

(2019) Yi Isaac Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic energy definition in velocity Verlet integration for accurate pressure evaluation

(2018) Jaewoon Jung et al.   JOURNAL OF CHEMICAL PHYSICS

Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

(2016) Søren Toxvaerd   JOURNAL OF CHEMICAL PHYSICS

Dynamics of homogeneous nucleation

(2015) Søren Toxvaerd   JOURNAL OF CHEMICAL PHYSICS

New ways to boost molecular dynamics simulations

(2015) Elmar Krieger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ensemble simulations with discrete classical dynamics

(2013) Søren Toxvaerd   JOURNAL OF CHEMICAL PHYSICS

On the estimation and correction of discretization error in molecular dynamics averages

(2012) Nana Arizumi et al.   APPLIED NUMERICAL MATHEMATICS

Stability of molecular dynamics simulations of classical systems

(2012) Søren Toxvaerd   JOURNAL OF CHEMICAL PHYSICS

Energy conservation in molecular dynamics simulations of classical systems

(2012) Søren Toxvaerd et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Shifted forces in molecular dynamics

(2011) Søren Toxvaerd et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating molecular dynamic simulation on graphics processing units

(2009) Mark S. Friedrichs et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Anton, a special-purpose machine for molecular dynamics simulation

(2008) David E. Shaw et al.   COMMUNICATIONS OF THE ACM

ϑ-SHAKE: An extension to SHAKE for the explicit treatment of angular constraints

(2008) Pedro Gonnet et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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