Classical Molecular Dynamics (MD) Simulations: Codes, Algorithms, Force Fields, and Applications

The first paper on Molecular Dynamics (MD) computer simulation was published in The Journal of Chemical Physics in 1957. Since that time, computer programs including AMBER, CHARMM, GROMACS, LAMMPS, and NAMD, among others, have played a critical role in the widespread application of MD computational studies of atomistic and coarse-grained, soft matter and solid-state, biomolecular and materials systems. This Special Collection on the topic of classical MD computer simulation aims to characterize the state-of-the-art as well as identify the most important current challenges and opportunities for future development.

Topics covered include, but are not limited to:

Guest Editors

Charles L. Brooks III, University of Michigan

David A. Case, Rutgers University

Steve Plimpton, Sandia National Laboratories

Benoît Roux, University of Chicago

David Van der Spoel, Uppsala University

Emad Tajkhorshid, University of Illinois Urbana-Champaign

JCP Editors

John E. Straub, Carlos Vega de las Heras, James L. Skinner, and Francesco Sciortino