Cluster growth mechanisms in Lennard-Jones fluids: A comparison between molecular dynamics and Brownian dynamics simulations

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

Canonical sampling through velocity rescaling

Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

Natural Sciences, Chemistry, High-performance Computing +17

The kinetics of precipitation from supersaturated solid solutions

I.M. Lifshitz, V.V. Slyozov · Journal of Physics and Chemistry of Solids · 1961 · 8.3K citations

Natural Sciences, Earth Sciences, Physics +12

Understanding Molecular Simulation

Daan Frenkel, Berend Smit, Jan Tobochnik et al. · Computers in Physics · 1997 · 5.5K citations

Natural Sciences, Physics, Computational Chemistry +1