|
gptkbp:instanceOf
|
molecular simulation software
|
|
gptkbp:citation
|
gptkb:Brooks,_B._R.,_et_al._(1983)._J._Comput._Chem._4,_187-217.
|
|
gptkbp:developedBy
|
gptkb:Harvard_University
|
|
gptkbp:firstReleased
|
1983
|
|
gptkbp:hasFeature
|
gptkb:CHARMM_force_field
parallel computing support
QM/MM simulations
extensive scripting capabilities
support for various water models
support for nucleic acids, proteins, lipids, carbohydrates
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
CHARMM software
|
|
gptkbp:interface
|
gptkb:CHARMM-GUI
|
|
gptkbp:license
|
proprietary
|
|
gptkbp:maintainedBy
|
gptkb:CHARMM_Development_Project
|
|
gptkbp:platform
|
gptkb:Windows
gptkb:macOS
gptkb:Linux
|
|
gptkbp:programmingLanguage
|
gptkb:Fortran
|
|
gptkbp:relatedTo
|
gptkb:NAMD
gptkb:GROMACS
gptkb:AMBER
gptkb:OpenMM
|
|
gptkbp:usedFor
|
energy minimization
drug design
protein structure prediction
molecular dynamics simulations
free energy calculations
solvation studies
|
|
gptkbp:website
|
https://www.charmm.org/
|
|
gptkbp:bfsParent
|
gptkb:Generalized_Born_model
|
|
gptkbp:bfsLayer
|
7
|