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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

EDITORIALS
Charles L. Brooks, III; David A. Case; Steve Plimpton; Benoît Roux; David van der Spoel; Emad Tajkhorshid
Theoretical Methods and Algorithms
Cristian Predescu; Michael Bergdorf; David E. Shaw
Theoretical Methods and Algorithms
Pavithra M. Naullage; Atanu K. Metya; Valeria Molinero
Biological Molecules and Networks
Heng Wu; He Huang; Carol Beth Post
Theoretical Methods and Algorithms
Yui Tik Pang; Anna Pavlova; Emad Tajkhorshid; James C. Gumbart
Theoretical Methods and Algorithms
Dhiman Ray; Trevor Gokey; David L. Mobley; Ioan Andricioaei
Biological Molecules and Networks
Chaoyi Xu; Nidhi Katyal; Tanya Nesterova; Juan R. Perilla
Theoretical Methods and Algorithms
Jinan Wang; Yinglong Miao
Theoretical Methods and Algorithms
Yevhen K. Cherniavskyi; Arman Fathizadeh; Ron Elber; D. Peter Tieleman
Polymers and Soft Matter
Thomas C. O’Connor; Mark O. Robbins
Theoretical Methods and Algorithms
Michael Gecht; Marc Siggel; Max Linke; Gerhard Hummer; Jürgen Köfinger
Theoretical Methods and Algorithms
Kazi S. Amin; Xiaojuan Hu; Dennis R. Salahub; Carsten Baldauf; Carmay Lim; Sergei Noskov
Theoretical Methods and Algorithms
Jacob I. Monroe; Harold W. Hatch; Nathan A. Mahynski; M. Scott Shell; Vincent K. Shen
Theoretical Methods and Algorithms
Szilárd Páll; Artem Zhmurov; Paul Bauer; Mark Abraham; Magnus Lundborg; Alan Gray; Berk Hess; Erik Lindahl
Theoretical Methods and Algorithms
Joshua Finkelstein; Chungho Cheng; Giacomo Fiorin; Benjamin Seibold; Niels Grønbech-Jensen
Theoretical Methods and Algorithms
Marcelo C. R. Melo; Rafael C. Bernardi; Cesar de la Fuente-Nunez; Zaida Luthey-Schulten
Theoretical Methods and Algorithms
Mohamad Mohebifar; Christopher N. Rowley
Biological Molecules and Networks
Daria B. Kokh; Bernd Doser; Stefan Richter; Fabian Ormersbach; Xingyi Cheng; Rebecca C. Wade
COMMUNICATIONS
Victor Ovchinnikov; Simone Conti; Martin Karplus
Theoretical Methods and Algorithms
Andreas Krämer; An Ghysels; Eric Wang; Richard M. Venable; Jeffery B. Klauda; Bernard R. Brooks; Richard W. Pastor