Force Field Bundle
Improve the quality of your computational predictions with best-in-class, proprietary force fields — developed in-house and built for accuracy
Updated Force Field Bundle offers you expanded coverage into more complex systems
We’re advancing force field innovations to help you achieve more accurate, reliable modeling outcomes
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.
Introducing OPLS5: Enabling Innovation in Molecular Design With an Advanced Force Field
We are witnessing a shift toward a computational “predict-first” approach to drug discovery and materials science research.
Key Benefits of Schrödinger Force Fields
- Continuous scientific development by leading force field experts
- Backed by a 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 the Force Field Builder
- Highly accurate and scalable machine learning force fields with broad expandable coverage and reach of system
Applications for drug discovery
Obtain more accurate predictions of binding affinity
Generate precise binding free energy predictions with FEP+, enabling more reliable rank ordering within congeneric series.
Expand the domain of applicability with machine learning force fields
Enhance and accelerate physics-based computational methods by integrating AI/ML into force fields and simulation engines.
Predict binding modes of novel scaffolds
Accurately predict binding modes of novel scaffolds using advanced induced fit docking methods in IFD-MD.
Perform accurate molecular dynamics simulations
Reveal mechanisms of action and key interaction energies through high-fidelity molecular dynamics simulations with Desmond.
Improve conformational analyses
Achieve better conformational sampling and docking poses with improved torsional energy descriptions across Glide, ConfGen, MacroModel, and Prime.
Related Products
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
Related Publications
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.
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