Statements (29)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:Field
|
| gptkbp:allows |
bond formation and breaking
|
| gptkbp:alternativeTo |
classical force fields
|
| gptkbp:basisFor |
empirical potential energy functions
|
| gptkbp:citation |
van Duin, A. C. T., Dasgupta, S., Lorant, F., & Goddard, W. A. (2001). J. Phys. Chem. A, 105(41), 9396-9409.
|
| gptkbp:developedBy |
gptkb:William_A._Goddard_III
gptkb:Adri_van_Duin |
| gptkbp:enables |
large-scale reactive simulations
|
| gptkbp:features |
charge equilibration
dynamic bond order reactive potentials |
| gptkbp:firstPublished |
2001
|
| gptkbp:hasModel |
reactive chemical systems
|
| https://www.w3.org/2000/01/rdf-schema#label |
ReaxFF force field
|
| gptkbp:implementedIn |
gptkb:GROMACS
gptkb:Amsterdam_Modeling_Suite gptkb:LAMMPS |
| gptkbp:parameter |
gptkb:water
metals oxides hydrocarbons biomolecules |
| gptkbp:usedFor |
materials science
combustion modeling biomolecular systems simulating chemical reactions |
| gptkbp:usedIn |
molecular dynamics simulations
|
| gptkbp:bfsParent |
gptkb:William_A._Goddard_III
|
| gptkbp:bfsLayer |
5
|