CHARMM

CHARMM
Developer(s)Martin Karplus, Accelrys
Initial release1983; 41 years ago (1983)
Stable release
c47b1 / 2022; 2 years ago (2022)[1]
Preview release
c48a1 / 2022; 2 years ago (2022)[1]
Written inFORTRAN 77-95, CUDA
Operating systemUnix-like: Linux, macOS, AIX, iOS[2]
Platformx86, ARM, Nvidia GPU; Cray XT4, XT5[2]
Available inEnglish
TypeMolecular dynamics
LicenseProprietary
Websitewww.academiccharmm.org

Chemistry at Harvard Macromolecular Mechanics (CHARMM) is the name of a widely used set of force fields for molecular dynamics, and the name for the molecular dynamics simulation and analysis computer software package associated with them.[3][4][5] The CHARMM Development Project involves a worldwide network of developers working with Martin Karplus and his group at Harvard to develop and maintain the CHARMM program. Licenses for this software are available, for a fee, to people and groups working in academia.

  1. ^ a b "Versions - CHARMM". CHARMM (Chemistry at HARvard Macromolecular Mechanics). Harvard University. Retrieved 2021-03-29.
  2. ^ a b "Installation". CHARMM (Chemistry at HARvard Macromolecular Mechanics). Harvard University. 2016. Retrieved 2021-03-29.
  3. ^ Brooks BR, Bruccoleri RE, Olafson BD, States DJ, Swaminathan S, Karplus M (1983). "CHARMM: A program for macromolecular energy, minimization, and dynamics calculations". J. Comput. Chem. 4 (2): 187–217. doi:10.1002/jcc.540040211. S2CID 91559650.
  4. ^ MacKerell, A.D. Jr.; Brooks, B.; Brooks, C. L., III; Nilsson, L.; Roux, B.; Won, Y.; Karplus, M. (1998). "CHARMM: The Energy Function and Its Parameterization with an Overview of the Program". In Schleyer, P.v.R.; et al. (eds.). The Encyclopedia of Computational Chemistry. Vol. 1. Chichester: John Wiley & Sons. pp. 271–277.{{cite encyclopedia}}: CS1 maint: multiple names: authors list (link)
  5. ^ Brooks BR, Brooks CL 3rd, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M (29 July 2009). "CHARMM: The biomolecular simulation program". Journal of Computational Chemistry. 30 (10): 1545–1614. doi:10.1002/jcc.21287. PMC 2810661. PMID 19444816.