Statements (45)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:Field
|
| gptkbp:basisFor |
empirical potential energy functions
|
| gptkbp:citation |
Jorgensen, W. L., et al. J. Chem. Theory Comput. 2015, 11, 2725-2739.
Jorgensen, W. L., et al. J. Am. Chem. Soc. 1988, 110, 1657-1666. |
| gptkbp:countryOfOrigin |
gptkb:United_States
|
| gptkbp:developedBy |
gptkb:William_L._Jorgensen
|
| gptkbp:energyTerms |
angle bending
bond stretching non-bonded interactions torsional rotation |
| gptkbp:firstPublished |
1988
|
| gptkbp:fullName |
gptkb:Optimized_Potentials_for_Liquid_Simulations_force_field
|
| gptkbp:hasVariant |
gptkb:OPLS-AA
gptkb:OPLS-UA gptkb:OPLS3 gptkb:OPLS4 |
| https://www.w3.org/2000/01/rdf-schema#label |
OPLS force field
|
| gptkbp:implementedIn |
gptkb:Desmond
gptkb:GROMACS gptkb:LAMMPS gptkb:TINKER |
| gptkbp:license |
open source (for some variants)
proprietary (for some variants) |
| gptkbp:nonBondedInteractions |
gptkb:Lennard-Jones_potential
Coulombic interactions |
| gptkbp:notableFeature |
extensively validated for organic molecules
parameterized using experimental liquid properties widely used in pharmaceutical industry |
| gptkbp:parameter |
liquids
polymers nucleic acids proteins small organic molecules |
| gptkbp:relatedTo |
gptkb:AMBER_force_field
gptkb:CHARMM_force_field gptkb:GROMOS_force_field |
| gptkbp:type |
all-atom force field
united-atom force field |
| gptkbp:usedFor |
modeling biomolecules
modeling organic molecules |
| gptkbp:usedIn |
computational chemistry
molecular dynamics simulations |
| gptkbp:website |
https://jorgensenresearch.com/opls/
|
| gptkbp:bfsParent |
gptkb:William_L._Jorgensen
|
| gptkbp:bfsLayer |
6
|