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:
- Computer code development
- New algorithms
- Computational methods
- Interatomic potential/force field development
- Atomistic and coarse-grained
- Soft matter and solid-state
- Biomolecular and materials systems
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
John E. Straub, Carlos Vega de las Heras, James L. Skinner, and Francesco Sciortino
How to Submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Title/Abstract → select “Invited Submission: No”.
- Under manuscript information → Manuscript classification → select “Special Topic: “Special Topic: Classical Molecular (MD) Simulations: Codes, Algorithms, Force Fields, and Applications”