MacroModel

Author

List of authors should be requested from Schrödinger, L.L.C.

Origin

Schrödinger, L.L.C.

Version

MacroModel 9.8 (release 107) & 9.6 (release 110)

Official Web Site

http://www.schrodinger.com/

Brief Program Description

MacroModel is a general purpose, force-field-based molecular modeling program with applicability to a wide range of chemical systems. A large selection of force fields is available in MacroModel, including OPLS_2005.

Areas of Application

The package can be used for the following types of calculations:

• Geometry optimizations for a broad selection of structural classes

• Conformational searching for systems ranging from small molecules to entire proteins

• Solvation effects can be accounted for using continuum solvation models

• Molecular dynamics simulations

• Free energy perturbation simulations

• Pure and mixed methods for ensemble sampling

Implementation and Access

MacroModel is available on Magellan only. Macromodel can be accessed using the following command:

$CHEM/runmacro98 jobname

The program is capable of running some calculations in parallel. Please refer to the man page for further details on how to execute in parallel.

Version 9.6 is still available and can be accessed via the $CHEM/runmacro96 command.

The graphics package Maestro is available for use with MacroModel, please read the Maestro man page runmaestro91 for more information.

Machines

Available on Magellan.

Documentation

The MacroModel User Guide and Quick Start Guide are available as PDF files in the $CHEM/doc/macromodel directory.

There is a Unix-style man page containing information on the local implementation of MacroModel, accessible by typing: man runmacro98.

Literature References

References are available from the Schrödinger, L.L.C. web site.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

The runscript can be used to run MacroModel in batch. Alternatively users may submit short jobs via the graphical interface Maestro on Magellan by selecting a specific processor in the Start Menu. Please note that MacroModel is only available on Magellan and that the NSCCS currently has 8 licenses for it.