DL_FIELD

Table of Content

• Ready, get set, go
• Main features
• Jargons
• Force field conversion
• User input file format
• How to do something

DL_FIELD is a flexible and powerful utility software to facilitate users to setup force field (FF) models to carry out molecular simulations.

Functions

1. Force field model convertor: converts user’s molecular models into file formats (CONFIG, FIELD) that are recognisable and ready to run in DL_POLY programs with minimum user’s intervention.
2. Force field editor: allows users to edit or modify a FF scheme, and even produce a new FF model repertoire that is specific to a particular type of materials.
3. Full automatic atom typing and identification of chemical nature of atoms.

Unique features

1. Universal atom typing (DL_F Notation)
2. Integration of various FF schemes all expressed in identical DL_FIELD format.
3. Multiple potential capabilities, such as setting up bio-inorganic models.