OPLS4 & OPLS5 Force Fields
Modern, comprehensive force fields for accurate molecular simulations
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 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.
New OPLS5: A polarizable force field (Beta)
Improved relative binding FEP+ and Desmond model accuracy with the addition of explicit polarization in OPLS5 to improve model accuracy for polarizable atoms, molecular ions, and cation-pi interactions
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 drug discovery
Obtain more accurate predictions of binding affinity
OPLS4 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
OPLS4 aids in accurately predicting binding modes of novel scaffolds with advanced induced fit docking methods in IFD-MD.
Perform accurate molecular dynamics simulations
OPLS4 helps elucidate mechanisms of action and interaction energies captured by accurately modeling molecular dynamics with Desmond.
Improve conformational analyses
OPLS4 provides a more accurate description of torsional energies and leads to improved conformational analyses and docking poses in Glide, ConfGen, MacroModel, and Prime.
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 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