DL_FIELD – Force Field construction for molecular simulations

REGISTRATION – Version 4.10, released January 2024


What’s new in Version 4.10

  • TraPPE (Transferable Potentials for Phase Equilibria Force Field) for explicit hydrogen, aromatic models.
  • Inorganic force field updates – binary oxides, perovskites, pyrochlores and zeolites.
  • Improved DL_F Notation for inorganic systems with atom typing capability.
  • Auto-conversion of Morse functions to Lennard-Jones 12-6 forms for vdw mixings in multiple-potential models.
  • Format conversion: Convert CHARMM’s prm, rtf and psf to DL_FIELD udff.
  • Inclusion of more organic solvents for setting up solution models.


DL_FIELD is a utility software tool to setup force field (FF) models for molecular simulations such as the molecular dynamics (MD).

Software Development Strategy

To develop a user-friendly software tool that automatically process the complex molecular information with minimum user’s intervention and to speed up scientific outputs.

Primary Functions

  1. Force field model convertor: Single-step conversion of user’s molecular configuration into FF model files for DL_POLY MD software based on user-selectable FF scheme.
  2. Force field editor: Edit or modify a standard FF scheme to produce customised schemes that is specific to a particular type of molecular model.
  3. Natural atom types descriptor: Automatic identification of chemical natural of every atom in the system.
  4. Available force fields: CHARMM, Amber, OPLS, PCFF, CVFF, COMPASS, Inorganic (oxides, clays, glass, zeolites), MISC_FF, etc.

Unique Capabilities

  1. Universal atom typing (DL_F Notation). Include chemical metadata directly into simulations for results analysis.
  2. Integration of FF schemes into identical DL_FIELD format.
  3. Multiple FF model setup such as bio-inorganic models.

Selected Example models

Applicable to a wide range of models – proteins, nuclei acids, carbohydrates, drug molecules, complex networked structure, polymers, inorganic solids, minerals and the mixture thereof.

Complex organic systems

C. W. Yong, ‘Study of interactions between polymer nanoparticles and cell membranes at atomistic levels’ Phil. Trans. R. Soc. B 370, 20140036 (2015)

General organic and biomolecules

O.J. Hills, C.W. Yong, A.J. Scott, D.A. Devine, J. Smith, H.F. Chappell, ‘Atomic-scale interactions between quorum sensing autoinducer molecules and the mucoid P. aeruginosa exopolysaccharide matrix’ Sci. Rep. 12, 7724 (2022).

Protein-based systems

M.J. Haskew, B. Deacon, C.W. Yong, J.G. Hardy and S.T. Murphy, ‘Atomistic Simulation of water incorporation and mobility in bombyx mori silk fibrion’, ACS Omega 6, 35494-35504 (2021)

Nano-composite materials

L. Kong, R. Alqus, C.W. Yong, I.T. Todorov, S.J. Eichhorn, R.A. Bryce, ‘Cellulose I-beta microfibril interaction with pristine graphene in water: Effects of amphiphilicity by molecular simulations’, J. Mole. Graphics Model. 118, 108336 (2023)

Porous materials

A.P. Hawkins, A. Zachariou, I.P. Silverwoord, et. al. ‘Combining quasielastic neutron scattering and molecular dynamics to study methane motions in ZSM-5’, J. Chem. Phys. 157, 184702 (2022)

Relevant Links

DL_POLY particle-based dyanamics simulation software

DL_FIELD additional information, at DL_Software Digital Guide (DL_SDG)

DL_FIELD Tutorial – available at DL_Software Digital Guide (DL_SDG)

DL_F Notation:

  • Journal reference: C.W. Yong, ‘Description and implementations of DL_F Notation: A natural chemical expression system of atom types for molecular simulations’, J. Chem. Inf. Model. 56, 1405-1409 (2016)
  • Additional information, available at SSRN: http://dx.doi.org/10.2139/ssrn.4254942

DL_FIELD references

If you use DL_FIELD in your work, please quote the following reference:

C.W. Yong, ‘Description and implementations of DL_F Notation: A natural chemical expression system of atom types for molecular simulations’, J. Chem. Inf. Model. 56, 1405-1409 (2016)