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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

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