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Versatile, full-featured molecular modeling program



MacroModel is a force field-based molecular modeling tool with a range of advanced features and methods for examining molecular conformations, molecular motion, and intermolecular interactions. This flexible program can be utilized for diverse research applications, including organic and inorganic molecules and oligomers, organometallic complexes, and complex biological systems.

Key Capabilities

Trusted energetics

Obtain reliable estimation of energetics using a combination of high-quality force fields and GB/SA implicit solvation model

Industry-leading conformation search

Benefit from a wide range of conformational searching methods, capable of handling systems ranging from small molecules to entire proteins with the ability to apply constraints and focus the calculation on a small region to enhance speed

Flexible constraints

Apply constraints to focus the calculation on a small region to enhance speed

Efficient serial calculations in one click

Automatically perform separate calculations on many different input molecules

Integrated to complement many other tools

Improve efficiency and accuracy of conformational investigation and minimization for molecular mechanics, molecular dynamics and quantum mechanics calculations

Diverse force fields selection options

Leverage a diversity of force fields, including MM2, MM3, AMBER, AMBER94, MMFF, MMFFs, OPLS, OPLS_2005, and OPLS4, to support a wide range of research applications

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

Materials Science
Rheological behavior and molecular dynamics simulation of ‘-carrageenan/casein under simulated gastrointestinal electrolyte conditions
Materials Science
Nanostructured Lipid Carriers (NLCs) of Lumefantrine with Enhanced Permeation
Materials Science
Decarbonylative Fluoroalkylation at Palladium(II): From Fundamental Organometallic Studies to Catalysis
Materials Science
Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries
Materials Science
Dissolution Behavior of Weakly Basic Pharmaceuticals from Amorphous Dispersions Stabilized by a Poly(dimethylaminoethyl Methacrylate) Copolymer
Materials Science
Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction
Materials Science
Noncovalent Interactions in the Oxazaborolidine-Catalyzed Enantioselective Mukaiyama Aldol
Materials Science
Calcium Bistriflimide-Mediated Sulfur(VI)-Fluoride Exchange (SuFEx): Mechanistic Insights toward Instigating Catalysis
Life Science
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Life Science
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite

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.