Main featuresΒΆ

Last update: July 2024 (DL_FIELD version 4.11)

Below shows the some of the main DL_FIELD capabilities.

  • Accept input configuration files in the following formats: PDB, xyz and mol2
  • Model customisation: define rigid bodies, assign freeze, tether and bond constrain atoms.
  • Force field customisation in a user-define force field (udff) file: define or override potential parameters and FF models
  • Solvation with auto-insertion of counter ions.
  • Auto setup solution and liquid systems (Solution Maker feature).
  • Fully automatic universal atom typing scheme for a number of FF schemes (applicable to xyz and mol2 only).
  • Definition of more than one FF scheme within a molecular model (multiple potential capability).
  • Run DL_POLY and Gromacs programs after conversion (in a same device).

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Available force field (FF) schemes

  • CHARMM - CHARMM22, CHARMM36 for proteins, nuclei acids, lipids and carbohydrates, CGenFF general FF.
  • AMBER - proteins, Glycam for glycans and GAFF general FF.
  • OPLS2005 - for proteins and organic molecules including drug molecules.
  • OPLS-CL&P - OPLS FF for ionic liquids.
  • OPLS-DES - OPLS FF for deep eutectic solvents
  • OPLS-AA/M - New OPLS protein FF.
  • PCFF - Small organic molecules including organic polymers.
  • CVFF - Small organic molecules, proteins.
  • TraPPE_EH - Transferable force field for phase equilibria studies - small organic molecules.
  • DREIDING - General FF for covalent molecules.
  • INORGANIC - a collective FF term for inorganic oxides, glass, clay, zeolites, etc.
  • MISC_FF - miscellaneous general FF scheme - for FF models that do not fit with any standard schemes.
  • G54A7 - united atom Gromos FF.

All FF schemes expressed in the same DL_FIELD format and the library files are located in the lib directory.