The CHARMM package contains the main program that typically runs on Linux or Apple iOS computers along with force field parameters and test cases. CHARMM is written in modern Fortran 95 and interfaces with other packages if available.
Parallel execution is supported via MPI and openMP.
GPU support is is available natively via the DOMDEC-GPU module and the BLaDE API, and via the OpenMM package through the CHARMM/pyCHARMM OpenMM API.
Major versions are released yearly in two different flavors:
- CHARMM is the academic version freely available to academic, government, and non-profit users here.
- CHARMm is the commercial version available through Biovia.
Citing CHARMM
W. Hwang, S. L. Austin, A. Blondel, E. D. Boittier, S. Boresch, M. Buck, J. Buckner, A. Caflisch, H.-T. Chang, X. Cheng, Y. K. Choi, J.-W. Chu, M. F Crowley, Q. Cui, A. Damjanovic, Y. Deng, M. Devereux, X. Ding, M. Feig, J. Gao, D. R. Glowacki, J. E. Gonzales, M. B. Hamaneh, E. D. Harder, R. L. Hayes, J. Huang, Y. Huang, P. S. Hudson, W. Im, S. M. Islam, W. Jiang, M. R. Jones, S. Käser, F. L. Kearns, N. R. Kern, J. B. Klauda, T. Lazaridis, J. Lee, J. A. Lemkul, X. Liu, Y. Luo, A. D. MacKerell Jr, D. T. Major, M. Meuwly, K. Nam, L. Nilsson, V. Ovchinnikov, E. Paci, S. Park, R. W. Pastor, A. R. Pittman, C. B. Post, S. Prasad, J. Pu, Y. Qi, T. Rathinavelan, D. R. Roe, B. Roux, C. N. Rowley, J. Shen, A. C. Simmonett, A. J. Sodt, K. Töpfer, M. Upadhyay, A. van der Vaart, L. I. Vazquez-Salazar, R. M. Venable, L. C. Warrensford, H. L. Woodcock, Y. Wu, C. L. Brooks III, B. R. Brooks, M. Karplus: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed, J. Phys. Chem. B (2024), 128, 9976-10042 https://doi.org/10.1021/acs.jpcb.4c04100
B. R. Brooks, C. L. Brooks III, A. D. Mackerell, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus: CHARMM: The Biomolecular simulation Program, J. Comp. Chem. 30, 1545-1615 (2009),
The original CHARMM reference and a brief update are:
B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus: CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations, J. Comp. Chem. 4, 187-217 (1983)
A. D. MacKerell, Jr., B. Brooks,C. L. Brooks, III, L. Nilsson, B. Roux, Y. Won, and M. Karplus: CHARMM: The Energy Function and Its Parameterization with an Overview of the Program, in The Encyclopedia of Computational Chemistry, 1, 271-277, P. v. R. Schleyer et al., editors (John Wiley & Sons: Chichester, 1998)
Please visit Google Scholar for a list of list of citations of the CHARMM program