DFF8 User Guide

DFF8 User Guide

DFF8 User Guide

I. Introduction

Overview
Feature List
Common Use Cases

Download and Installation
Get License
Navigate DFF
Build Models
Make Force Field
Use and Extend TEAMFF
Use and Extend MTFF

A1. Project and Models
A2. Build Liquid Models
A3. Working with Polymers
A4. Working with Proteins
A5. Mix TEAMFF Force Fields
B1. Fit A Rigid Molecule
B2. Fit Flexible Molecule
B3. Fit Molecular Dimer
B4. Fit Liquid Data
B5. Extend TEAMFF
D1. Use MFDFF
D2. MFDFF Workflow

IV. Concepts, Methods and Algorithms

Project and File System
Models
Force Field
Molecular Topology and Atomic Attributes
Definition of Atom Types
Training Set
Parametrization
TEAMFF Database
Molecule Type Force Field
Simulations

V. References of DFFWin Commands

Project Navigator
Toolbar and Mouse
File Menu
Edit Menu
Build Menu
View Menu
TEAMFF Menu
Simulation Menu
ForceField Menu
Parameter Menu
QMD Menu
MFDFF Menu
Help Menu

VI. References of Executable Program Commands

dffqmd Commands
dfffit Commands
dffmm and dffmd Commands
dffwfc Commands
dfflsv Commands
dffjob, dffdb and dff.exe Commands

Getting Started
Tutorial
Support

Force Field Functions
File Formats

Introduction

Overview
Feature List
Common Use Cases