MacroModel
Versatile, full-featured molecular modeling program
Overview
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
Documentation & Tutorials
Get answers to common questions and learn best practices for using Schrödinger’s software.
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Learn more about the related computational technologies available to progress your research projects.
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OPLS4 & OPLS5 Force Field
A modern, comprehensive force field for accurate molecular simulations
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