DL_FIELD - Force field development program for DL_POLY

(latest version: 4.1.1, released in April 2017)

C W Yong - Scientific Computing Department, STFC, Daresbury Laboratory.

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Latest release: a revision to version 4.1
(1) Improvement of inorganic force fields: allow freeze and tether atoms, introduction of three-body terms.
     Major rearrangement of inorganic FF library files into materials classifications.
(2) Improvement and correction to the sampling of CVFF and PCFF.
(3) Include few more new Chemical Groups (CGs) for the DL_F Notation.

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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.

Primary Functions

(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).

Capabilities

(1) Available FF schemes: CHARMM, AMBER (inc. Glycam), OPLS2005, PCFF, CVFF, DREIDING and 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:

(DOI: 10.1021/acs.jcim.6b00323)

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