Cerius²·Forcefield Engines

1       Introduction

This documentation set, Cerius2 Forcefield Engines: OFF, is a guide to decks of cards that are often used by most Cerius2 users. Included in the documentation is information on two forcefield modules (OFF and MMFF), the Charges module, and the Minimizer and Dynamics Simulation modules.

The Cerius2·Open Force Field module (OFF) is the foundation module required for many molecular mechanics energy calculations performed in Cerius2. The Open Force Field module is a necessary basis for the simulations modules documented here, the Force Field Editor module, and many modules described in other Cerius2 documents.

Using this guide

You need not read this entire documentation set before you start using Cerius2 simulation tools:

Who should use this guide

This guide is written mainly for the typical scientist-user of the Cerius2 simulation engines and other products that depend on them. Although these programs are written to run with reasonable default values for simple calculations, you should read this guide if you want to make efficient use of the programs, obtain the best results possible, and understand the results.


You should already be familiar with:

Your workstation should have:

Modules that depend on OFF

Among the products that require the Open Force Field module are:

ASearch: Mechanical Properties

Blends: MFA (Molecular Field Analysis)

Conformers: Minimizer

Descriptor+: Morphology

Diversity: Polymorph

Dynamics: QSAR+

Force Field Editor: Sorption


Other Cerius2 documentation sets

You can find additional information about Cerius2 in several other guides published by MSI. These include:

Additional information sources

On-screen help

On-screen help is available within the Cerius2 environment. It is accessed by clicking the right mouse button while the cursor is over the item in the interface about which you want information. A brief identification of some items appears when you simply allow the cursor to linger over them. Additional help and some demos are accessed from the Help menu.

MSI's website

The URLs for the documentation library and customer support areas of MSI's site on the World Wide Web are:



Information relevant to forcefields, simulation engines, and molecular modeling programs can be found.

Typographical conventions

Unless otherwise noted in the text, Cerius2 Forcefield Engines: OFF uses these typographical conventions:

Instructions are given to the software via control panels.

Select the View/Colors... menu item means to click the View menu item, drag the cursor down the pulldown menu that appears, and release the mouse button over the Colors... item.

Enter 0.001 in the entry box.

	CERIUS Grapher File

cerius2 -b outputfile scriptfile

In this example, the name of the file to which text output should be directed replaces the value outputfile, and scriptfile is the name of a file containing a command script.

Last updated July 09, 1998 at 07:48PM PDT.
Copyright © 1997, 1998 Molecular Simulations Inc. All rights reserved.