DL_FIELD - Force field development program for DL_POLY

(latest version: 4.5, released in June 2019)

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

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Latest release: a revision to version 4.4. What is new in Version 4.5

(1) Recognise the mol2 file format.
(2) Include new vdw mixing rules for multiple-potential models, which can be independently set for the sigma and epsilon parameters.
(3) DL_F Notation development: More new Chemical Groups (small heterocyclic groups).
(4) Introduce EXCLUSION_14 directive to control 1-4 interaction exclusions in MOLECULE templates.
(5) Run DL_POLY progrm within DL_FIELD for single-point calculations and equilibration runs (for Linux/Unix-like OS).

 

REGISTRATION

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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 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:

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

REGISTRATION