CFF

Contents

Release 2005, March 2005

Table of Contents

1. Introduction

Organization of this documentation

What is a class II forcefield?

Range of applications

Access from the Insight® II interface

Product description

2. Theory and Implementation

Quantum mechanical forcefields

Internal energy terms

Energy functional forms

Energy surface sampling

Empirical scaling

Validation of the CFF forcefield

Available functional groups

3. Methodology

Pulldowns

Options in the Assign_CFF parameter block

Potential_Action

Partial_Chg_Action

Formal_Chg_Action

Assembly/Mol_Name

Defining and entering a model

Charge and atom type assignments

Checking for undefined parameters and atom types

Other potential types of errors/problems/limitations

Use with solvation models

4. Tutorial

Getting started

5. References

A. CFF Quantum Mechanical Data Sampling Statistics

B. List of Atom Types

C. CFF Publications