MacroModel Overview

This manual contains an introduction to the MacroModel molecular mechanics program, with a focus on using the Maestro interface to prepare and submit jobs. For detailed information about using MacroModel from the command line and MacroModel operation codes, see the MacroModel Command Reference Manual — Contents.

MacroModel is a general purpose, force-field-based molecular modeling program with applicability to a wide range of chemical systems. MacroModel provides researchers with multiple advanced methods to aid the understanding of chemical structure, energetics, and dynamics. A large selection of force fields is available in MacroModel, including the latest technical advances introduced into OPLS_2005, a force field that Schrödinger is actively developing. Numerous minimization methods are available, enabling geometry optimizations for a broad selection of structural classes. A wide range of methods is available for conformational searching, allowing efficient sampling of the potential energy surface for low-energy structures, for systems ranging from small molecules to entire proteins. Solvation effects can be accounted for using the efficient continuum solvation models employed by MacroModel. Additional advanced features include molecular dynamics simulations, free energy perturbation simulations, and pure and mixed methods for ensemble sampling.

If you publish work that uses MacroModel, please use the citation shown on our citation page.