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

Materials Science: CG
MS CG (Materials Science Coarse-Grained Modeling)

Model large-scale structural equilibration and evolution to characterize complex systems

Critical phenomena for formulation and chemistry development such as phase separation and liquid structuring can occur at time and length scales that are difficult to access with all-atom (AA) molecular dynamics simulation.

MS CG (Materials Science Coarse-Grained Modeling) is intended for molecular dynamics simulations of larger bulk systems over a more extended period of time than AA models. MS CG provides an infrastructure to draw coarse-grained molecules and map from all-atom to coarse-grained structures, as well as fit and assign coarse-grained force fields.

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Key Capabilities

Easily build large systems of interest with flexible, intuitive workflows

  • Sketch CG molecules directly
  • Map all-atom molecules to CG models automatically, or by user specification
  • Efficiently build CG polymers
  • Cross-link molecules in bulk systems
  • Provide different levels of models, from simple models with 10’s of atoms per bead to finer grained models with 2-10 atoms per bead
  • Build complex structures using CG molecules via a diverse set of builders

Improve your molecular dynamics simulation speeds

  • Achieve faster simulations often at near atomic detail
  • Study the behaviors of large collections of molecules extending beyond the typical atomistic simulation time

Perform advanced structural characterization using a broad range of designed tools

  • CG trajectory viewing with the ability to rapidly measure geometric  features
  • Clustering analysis
  • Radial distribution functions
  • Density profiles
  • Free volume analysis
  • Membrane lipid tilt analysis

Predict key properties of systems

  • Access advanced workflows for predicting thermophysical, mechanical, and diffusion properties

Case studies & webinars

Discover how Schrödinger technology is being used to solve real-world research challenges.

Molecular dynamics and coarse-grained simulations facilitate the design of new eco-friendly cosmetic formulations

A molecular-level examination of amorphous solid dispersion formulation dissolution

Leveraging a molecular modeling platform to drive innovation in flavors and ingredients research for the food and beverage industry

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Polymeric Materials
Consumer Packaged Goods
Complex Formulations
Organic Electronics

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A modern, comprehensive force field for accurate molecular simulations


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

Materials Science
Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)
Materials Science
Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1
Materials Science
Shearing Friction Behaviour of Synthetic Polymers Compared to a Functionalized Polysaccharide on Biomimetic Surfaces: Models for the Prediction of Performance of Eco-designed Formulations
Materials Science
High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications

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.