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
Continuous scientific development by leading force field experts
Backed by state of the art quantum engine (Jaguar) and extensive experimental validation
Broad coverage of chemical space for small molecules, biologics and materials science applications
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.
Documentation & Tutorials
Get answers to common questions and learn best practices for using Schrödinger’s software.
Related Products
Learn more about the related computational technologies available to progress your research projects.
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, conductivity 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.
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.
Other Resources