Article ID: 1255 - Last Modified: April 30, 2012
What is included in the MacroModel distribution?
The MacroModel molecular modeling package is composed of four programs:
The Maestro graphical user interface
The Maestro graphical user interface provides common access to all Schrödinger modeling technologies and is designed to allow a simple and efficient workflow. Maestro is available for all platforms supported for MacroModel, and is included in the price of MacroModel.
- The MacroModel energetic computational engine BatchMin
The MacroModel energetic computational engine, formerly called BatchMin to differentiate it from the original MacroModel user interface, can be run from Maestro or from the command line.
The MINTA free energy calculation program (licensed separately)
MINTA directly calculates the relative free energy of molecular configurations. MINTA calculations can be started from Maestro.
The ConfGen conformation generation module (licensed separately)
ConfGen efficiently and systematically generates conformations for ligand-sized molecules. Since it is run from within the MacroModel computational engine it can be optionally used in conjunction with MacroModel's force fields (MMFF, MMFFs, OPLS_2001 and OPLS_2005), GB/SA solvation model, minimizers, and redundant conformer elimination facilities. ConfGen calculations can be run by choosing a task from the ConfGen submenu of the Applications menu in Maestro.
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