Next:
Contents
Home
INSTALLATION AND USER GUIDE
Version 3.0
Contents
General purposes
Installation
Overview
General scheme
Input files
QM database
Internal Coordinates & Model functions
Output files
Running Joyce
Input Files
J
OYCE
's Main Input File
QM Database
Native
.fcc
format
G
AUSSIAN16
.fchk
format
Topology Input File
Output Files
Main output file
Generated IC file
Suggested dependencies file
Force constants assign file
QM and FF scan files
Frequency plots and energy scans
Theory and methods
Force-fields
Introduction
Internal Coordinates
Force-field model potential functions
Parameterization Procedure
Notation
Internal coordinates transformations
The optimal parameters of the Force Field
United Atom Theory
Frozen Internal Rotation Approximation (FIRA)
Bibliography
List of Figures
About this document ...
