The DL_FIELD Software Package

C. W. Yong
CSE Department, STFC Daresbury Laboratory

DL_FIELD is a computer program package written in C that primarily serves as a support application software tool for DL_POLY molecular dynamics simulation package. DL_FIELD is developed at Daresbury Laboratory by C. W. Yong under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5).

DL_FIELD is intended to serve as an important application tool to enhance the usability of DL_POLY molecular dynamics (MD) simulation package and to facilitate the use of a wide range of advance features included in the MD program suite. The primary function of DL_FIELD is to convert user’s atom models, in particular those of large complex biomolecular systems, into file formats that are recognisable and ready to run in DL_POLY_3 program with minimum user’s intervention. This basically involves the conversion of a user’s atomic configuration in simple xyz coordinates into identifiable atom types base on a particular user-selectable potential schemes and then automatically generate the DL_POLY configuration file (CONFIG), the force field file (FIELD) and a generic control file (CONTROL).

The current DL_FIELD version is 1.0 with the following features:

• Convert a PDF strucuture to CONFIG and FIELD files for DL_POLY.
• CHARMM force fields for proteins, lipids and carbohydrates.
• Assign freeze and tether atoms.
• Display additional information (such as protein residues etc) in CONFIG and FIELD files.
• Atom label display in DL_FIELD format or standard CHARMM format.

DL_FIELD is supplied to individuals under an academic licence, which is free of cost to academic scientists pursuing scientific research of a non-commercial nature. Please see the web page Registering for the DL_FIELD Package for instructions. Commercial organisations interested in acquiring the package should approach Dr. C. W. Yong at Daresbury Laboratory in the first instance. Daresbury Laboratory is the sole centre for distribution of the package.