OPLS-AA (2005)
Optimised potentials for liquid simulations (all-atom version)
Provides
| Forcefield Name | Description |
|---|---|
OPLSAA2005/Alcohols |
Simple mono-alcohols |
OPLSAA2005/Alkanes |
Linear, branched, and cyclic alkanes |
OPLSAA2005/Alkenes |
Alkenes and dienes |
OPLSAA2005/Aromatics |
Aromatics (e.g. benzene, naphthalene etc.) |
OPLSAA2005/Diols |
Diols only |
OPLSAA2005/NobleGases |
Noble gases He, Ne, Ar, Kr, and Xe |
OPLSAA2005/Triols |
Triols only |
Overview
Implements the forcefield terms and parameters from OPLS-AA (2005 version) as found in:
- W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225-11236 (1996).
- W. L. Jorgensen and N. A. McDonald, Theochem 424, 145-155 (1998).
- W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049-8059 (1998).
- R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999).
- M. L. Price, D. Ostrovsky, and W. L. Jorgensen, J. Comp. Chem. 22, 1340-1352, (2001).
- E. K. Watkins and W. L. Jorgensen, J. Phys. Chem. A 105, 4118-4125 (2001).
Automatic type detection is implemented only for specific subsections of the forcefield, each contained within their own “satellite” forcefield as listed above.
Implementation Notes
Atom Types
- Epsilon values have been converted from kcal to kJ.
- Atom types containing ‘’ (e.g. ‘C’, ‘N*’) are renamed to use ‘^’ as ‘*’ represents a wildcard match in the name.