OPLS4 & OPLS5 Force Fields

Modern, comprehensive force fields for accurate molecular simulations

OPLS4 & OPLS5 Force Fields

Improve the quality of your computational predictions with Schrödinger’s state of the art force fields

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 and OPLS5 are highly accurate, modern force fields with comprehensive coverage of chemical space for both drug discovery and materials science applications. They build 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.

New OPLS5: A polarizable force field

Full release of the OPLS5 polarizable small molecule force field: Provides broad coverage of organic functional groups for improved FEP+ and Desmond simulation accuracy

Key Benefits of Schrödinger OPLS

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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 for drug discovery

Obtain more accurate predictions of binding affinity

OPLS produces accurate predictions of binding free energies in FEP+, leading to more accurate rank ordering among congeneric series of compounds.

Predict binding modes of novel scaffolds

OPLS aids in accurately predicting binding modes of novel scaffolds with advanced induced fit docking methods in IFD-MD.

Perform accurate molecular dynamics simulations

OPLS helps elucidate mechanisms of action and interaction energies captured by accurately modeling molecular dynamics with Desmond.

Improve conformational analyses

OPLS provides a more accurate description of torsional energies and leads to improved conformational analyses and docking poses in Glide, ConfGen, MacroModel, and Prime.

Documentation & Tutorials

Get answers to common questions and learn best practices for using Schrödinger’s software.

Materials Science Documentation

OPLS4 and OPLS5 Force Field

A force field that is a model of the potential energy of a chemical system – a set of functions and parameters used to model the potential energy of the system, and thereby to calculate the forces on each particle.

Life Science Documentation

OPLS4 and OPLS5 Force Field

A force field that is a model of the potential energy of a chemical system – a set of functions and parameters used to model the potential energy of the system, and thereby to calculate the forces on each particle.

Life Science Tutorial

Exploring Protein Binding Sites with Mixed-Solvent Molecular Dynamics

Identify and characterize binding sites with mixed solvent molecular dynamics.

Materials Science Documentation

Materials Science Panel Explorer

Quickly learn which Schrödinger tools are the best fit for your research.

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.

Life Science Publication

A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study

Life Science Publication

Towards automated physics-based absolute drug residence time predictions

Life Science Publication

Accurate physics-based prediction of binding affinities of RNA- and DNA-targeting ligands

Materials Science Publication

Gaining molecular insights towards inhibition of foodborne fungi Aspergillus fumigatus by a food colourant violacein via computational approach

Materials Science Publication

Predicting Drug-Polymer Compatibility in Amorphous Solid Dispersions by MD Simulation: On the Trap of Solvation Free Energie

Materials Science Publication

Modelling of Prednisolone Drug Encapsulation in Poly Lactic-co-Glycolic Acid Polymer Carrier Using Molecular Dynamics Simulations

Materials Science Publication

Cu-TiO2/Zeolite/PMMA Tablets for Efficient Dye Removal: A Study of Photocatalytic Water Purification

Life Science Publication

Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly

Life Science Publication

OPLS5: Addition of polarizability and improved treatment of metals

Materials Science Publication

Computational and Machine Learning-Assisted Discovery and Experimental Validation of Conjugated Sulfonamide Cathodes for Lithium-Ion Batteries

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.