Statements (23)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:Field
|
| gptkbp:citation |
Jorgensen, W. L., Maxwell, D. S., & Tirado-Rives, J. (1996). Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc., 118, 11225-11236.
|
| gptkbp:developedBy |
gptkb:William_L._Jorgensen
|
| gptkbp:features |
empirical parameterization
transferable parameters united atom representation of nonpolar hydrogens |
| gptkbp:fullName |
Optimized Potentials for Liquid Simulations - United Atom
|
| https://www.w3.org/2000/01/rdf-schema#label |
OPLS-UA
|
| gptkbp:introducedIn |
1996
|
| gptkbp:parameter |
alcohols
ethers aromatic hydrocarbons aliphatic hydrocarbons water (with compatible models) |
| gptkbp:publishedIn |
gptkb:Journal_of_the_American_Chemical_Society
|
| gptkbp:relatedTo |
gptkb:OPLS-AA
|
| gptkbp:type |
united atom force field
|
| gptkbp:usedFor |
gptkb:Monte_Carlo_simulations
molecular dynamics simulations |
| gptkbp:usedIn |
computational chemistry
biomolecular modeling |
| gptkbp:bfsParent |
gptkb:OPLS_force_field
|
| gptkbp:bfsLayer |
7
|