DL_FIELD - Force field development program for DL_POLY
(latest version: 4.4, released in January 2019)
C W Yong - Scientific Computing Department, STFC, Daresbury Laboratory.
(6) Custom definition of control file and various directory paths (dl_f_path file).
DL_FIELD is a computer program written in C that primarily serves as a support application tool for DL_POLY molecular dynamics simulation program. 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 CCP5.
Software Development Strategy
To develop a user-friendly software tool that automatically process the molecular information with minimum user's intervention and effectively speeding up the scientific output for DL_POLY users.
(1) Force field model convertor: Conversion of a user's atomic configuration into input files (FIELD, CONFIG) for DL_POLY molecular dynamics software based on the user-selectable force field (FF) scheme.
(2) Force field editor: Edit or modify a standard FF scheme to produce a customised scheme that is specific to a particular molecular model.
(3) Force field model repertoire: Expand or override the existing models in the standard library and to include user-defined force field (udff) models.
(4) Natural atom types descriptor: Automatic identification of chemical nature of every atom in the system and description of consistent atom typing for a range of FF schemes (the DL_F Notation1).
(1) Available FF schemes: CHARMM, AMBER (inc. Glycam), OPLS2005, PCFF, CVFF, DREIDING and G54A7, CHARMM19 (united atom). Inorganic force fields for ionic solids and minerals including CLAYFF. These schemes are all expressed in a consistent file format within DL_FIELD.
(2) Single-step conversion: fully automatic conversion of user's configurations in either simple xyz format or PDB format.
(3) Model type conversions: proteins, carbohydrates, drug molecules, organic cages, graphene-like structures, polymers, inorganic solids, minerals, random-like structures etc.
(4) Multiple potentials: Allow model setup containing multiple potential schemes, such as mixing of several organic force fields and also organic/inorganic models.
(4) Misc: solvations, user-defined force field (udff), pseudo points, core-shells, etc.
DL_FIELD is supplied to individuals under an academic licence, which is free to academic scientists pursuing scientific research of a non-commercial nature. 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.
For more information about DL_FIELD please contact Dr C W Yong.
If you use DL_FIELD for your work, please include the following citation:
1. C. W. Yong, J. Chem. Inf. Model. vol. 56, pp 1405-1409 (2016)