Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:Field
|
| gptkbp:appliesTo |
catalysis
materials science biomolecular systems combustion chemistry |
| gptkbp:basedOn |
bond order formalism
|
| gptkbp:citation |
van Duin, A. C. T., et al. J. Phys. Chem. A 2001, 105, 41, 9396–9409
|
| gptkbp:developedBy |
gptkb:William_A._Goddard_III
gptkb:Adri_van_Duin |
| gptkbp:enables |
bond formation and breaking
simulation of chemical reactions |
| gptkbp:firstPublished |
2001
|
| gptkbp:hasModel |
reactive chemical systems
|
| https://www.w3.org/2000/01/rdf-schema#label |
ReaxFF
|
| gptkbp:implementedIn |
gptkb:GROMACS
gptkb:LAMMPS gptkb:ADF gptkb:Materials_Studio |
| gptkbp:parameterized_for |
various elements and compounds
|
| gptkbp:supports |
large-scale simulations
|
| gptkbp:usedFor |
molecular dynamics simulations
|
| gptkbp:bfsParent |
gptkb:Amsterdam_Modeling_Suite
|
| gptkbp:bfsLayer |
7
|