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gptkbp:instanceOf
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molecular simulation software
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gptkbp:application
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computational chemistry
molecular dynamics
biomolecular simulation
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gptkbp:citation
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gptkb:Brooks_BR,_et_al._J._Comput._Chem._2009,_30,_1545-1614.
Brooks BR, et al. J. Comput. Chem. 1983, 4, 187-217.
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gptkbp:developer
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gptkb:Martin_Karplus
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gptkbp:firstReleased
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1983
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gptkbp:hasFeature
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gptkb:Monte_Carlo_simulation
energy minimization
periodic boundary conditions
parallel computing support
molecular dynamics simulation
normal mode analysis
free energy calculations
solvation models
QM/MM methods
force field development
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https://www.w3.org/2000/01/rdf-schema#label
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CHARMM
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gptkbp:license
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proprietary
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gptkbp:notableUser
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gptkb:Harvard_University
pharmaceutical industry
academic researchers
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gptkbp:operatingSystem
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gptkb:Windows
gptkb:Linux
Unix-like
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gptkbp:programmingLanguage
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gptkb:Fortran
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gptkbp:software
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gptkb:NAMD
gptkb:GROMACS
gptkb:AMBER
gptkb:CHARMM-GUI
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gptkbp:usedFor
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drug design
lipid simulation
nucleic acid simulation
protein simulation
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gptkbp:website
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https://www.charmm.org/
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gptkbp:bfsParent
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gptkb:Molecular_dynamics
gptkb:Particle_Mesh_Ewald
gptkb:Smooth_Particle_Mesh_Ewald
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gptkbp:bfsLayer
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6
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