DL_FIELD

This section provides only a summary of DL_FIELD features and capabilities. For more detailed descriptions of solftware usage, please refer to DL_FIELD Tutorial.

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 that are recognisable and ready to run in DL_POLY and Gromacs programs with minimum user’s intervention.
2. Third-party file format conversions: Convert CHARMM’s pdb, rtf, psf and prm files into DL_FIELD format for DL_POLY and Gromacs.
3. 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.
4. 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.