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.

Guest Editors: Charles L. Brooks III, David A. Case, Steve Plimpton, Benoit Roux, David Van der Spoel and Emad Tajkhorshid