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ready CHARMM Card File Format

Abbreviation: CRD


General Information
CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a computational package used for classical, quantum and hybrid quantum/classical simulations. The CHARMM Card File Format (.CRD) stores the standard Cartesian coordinates of the atoms in the system and keeps track of additional molecule information that can be useful for manipulation (i.e. residue name, segment name, segment id, resdiue id, etc.).

Homepage http://www.charmmtutorial.org/index.php/CHARMM:The_Basics#CHARMM_data_structures

Countries that developed this resource United States

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How to cite this record FAIRsharing.org: CRD; CHARMM Card File Format; DOI: https://doi.org/10.25504/FAIRsharing.7hp91k; Last edited: Jan. 8, 2019, 1:28 p.m.; Last accessed: Oct 27 2021 1:28 a.m.


Record updated: July 12, 2017, 10:47 a.m. by The FAIRsharing Team.

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Chemistry


Support

General

support email charmm_development_project@tammy.harvard ...
online documentation https://www.charmm.org/charmm/
online documentation https://www.charmm.org/charmm/documentat ...

Additional Information

Contact Michael Feig

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Publications

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson, David J. States, S. Swaminathan, Martin Karplus
Journal of Computational Chemistry 1983

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CHARMM: The Energy Function and Its Parameterization

Alexander D. MacKerell Jr., Bernard Brooks, Charles L. Brooks III, Lennart Nilsson, Benoit Roux, Youngdo Won, Martin Karplus,
Encyclopedia of Computational Chemistry 2002

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