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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.

Related Products

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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


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

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

Materials Science
Chiral Sensing of Tryptophan Enantiomers Based on the Enzyme Mimics of β-Cyclodextrin-Modified Sulfur Quantum Dots
Materials Science
Linking Redox Characteristics to Dissolved Organic Matter Derived from Different Biowaste Composts: A Theoretical Modeling Approach Based on FT–ICR MS Analysis
Materials Science
Formation of a Disulfide Bridge on the Resin during Solid-Phase Synthesis of Terlipressin: Influence of the Boc-Protected and Free N-Terminal Amino Group
Materials Science
Intramolecular Cyclization of Alkynylheteroaromatic Substrates Bearing a Tethered Cyano Group: A Strategy for Accessing Fused Pyridoheterocycles
Materials Science
DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
Life Science
FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Life Science
Incorporation of multiple β2-hydroxy acids into a protein in vivo using an orthogonal aminoacyl-tRNA synthetase
Materials Science
Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions
Materials Science
Directed Evolution to Reverse Epoxide Hydrolase Enantioselectivity for meso-3,4-Epoxytetrahydrofuran
Materials Science
Structure and energetics of hydroxyl-terminated polybutadiene via density functional theory

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.


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.