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OPLS4

A modern, comprehensive force field for accurate molecular simulations

Improve the quality of your computational predictions with OPLS4

Force fields are used in molecular simulations to describe the interactions between atoms in a system. Having an accurate force field is at the heart of obtaining useful molecular structures and predicting relative energies, and yet many in silico programs employ force fields that are years, if not decades, old, and suffer from lack of sufficient coverage for many common molecular motifs.

OPLS4 is a highly accurate, modern force field with comprehensive coverage of chemical space for both drug discovery and materials science applications. It builds upon the extensive coverage and accuracy achieved in previous OPLS versions by improving the accuracy of functional groups that have presented significant modeling challenges in the past, such as charged groups and sulfur-containing moieties.

Key Benefits

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Continuous scientific development by leading force field experts
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Backed by state of the art quantum engine (Jaguar) and extensive experimental validation
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Broad coverage of chemical space for small molecules, biologics and materials science applications
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Easily extendible into novel project-specific chemistry with Force Field Builder

Applications of OPLS4 for Materials Science

Generate accurate parameters for advanced molecular materials

OPLS4 significantly improved structural stabilization during long MD simulations due to improved parameters for molecular materials composed of small-molecule and macromolecule constituents.

Perform accurate property predictions

OPLS4 produces accurate predictions of solvation free energies, density, glass transition, radius of gyration, cohesive energy, and other properties with Desmond, leading to more accurate rank ordering among compounds.

Model challenging interactions accurately

OPLS4 accurately models challenging organicinteractions including heterocycles, halogen bonds, sulfur-oxygen interactions and salt-bridge formation enabling reliable predictions of small molecules, organics, polymers, OLEDs, silicates, and more. 

Improve conformational analyses

OPLS4 provides a more accurate description of torsional energies and leads to improved conformational analyses and more accurate molecular flexibility.

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Related Products

Learn more about the related computational technologies available to progress your research projects.

FEP+

High-performance free energy calculations for drug discovery

IFD-MD

Accurate ligand binding mode prediction for novel chemical matter, for on-targets and off-targets

Desmond

High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy

Force Field Builder

Efficient tool for optimizing custom torsion parameters in OPLS4

MS Transport

Efficient molecular dynamics (MD) simulation tool for predicting liquid viscosity and diffusions of atoms and molecules

MS CG

Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales

MS Penetrant Loading

Molecular dynamics (MD) modeling for predicting water loading and small molecule gas adsorption capacity of a condensed system

Publications

Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science
Structure and energetics of hydroxyl-terminated polybutadiene via density functional theory
Materials Science
Benzene Tetraamide: A covalent supramolecular dual motif in dynamic covalent polymer networks
Materials Science
Length-scale discrepancy in the properties of epoxy resin specimens
Materials Science
Probabilistic approach to low strain rate atomistic simulations of ultimate tensile strength of polymer crystals
Materials Science
Designed for circularity: Chemically recyclable and enzymatically degradable biorenewable Schiff Base polyester-imines
Materials Science
Whole-cell mediated carboxylation of 2-Furoic acid towards the production of renewable platform chemicals and biomaterials
Materials Science
Investigation of drug-polymer miscibility and design of ternary solid dispersions for oral bioavailability enhancement by Hot Melt Extrusion
Materials Science
Molecular mechanisms involved in the chemical instability of ONC201 and methods to counter Its degradation in solution
Materials Science
Whole-cell mediated carboxylation of 2-Furoic Acid towards the production of renewable platform chemicals and biomaterials
Materials Science
Drug aggregation of sparingly-soluble ionizable drugs: Molecular dynamics simulations of Papaverine and Prostaglandin F2α

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

Tutorials

Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.