Master Block

Define frequently-used intramolecular parameters for species

Overview

The Master block contains definitions of named intramolecular terms (bonds, angles, torsions, and impropers) which are referenced by one or more defined Species when describing their own intramolecular interactions. By utilising master terms repetition of identical intramolecular terms within species definitions can be avoided. In addition, if parameters within intramolecular interactions need to be edited, using master terms reduces editing to single terms within the Master block, rather than editing multiple terms throughout the species. Multiple Master blocks may be defined if required.

Species may reference defined master terms by giving the name of the master term preceded by an @ instead of the functional form of the interaction. This is illustrated in the example below.

Keywords

Keyword Arguments Default Description
Angle name
AngleFunctionalForm
params...		 – Defines an angle master term with the specified name and functional form, with the parameters given in the order required by that particular functional form.
Bond name
BondFunctionalForm
params...		 – Defines a bond master term with the specified name and functional form, with the parameters given in the order required by that particular functional form.
EndMaster – – Indicates the end of the current Master block.
Improper name
ImproperFunctionalForm
params...		 – Defines an improper torsion master term with the specified name and functional form, with the parameters given in the order required by that particular functional form.
Torsion name
TorsionFunctionalForm
params...		 – Defines a torsion master term with the specified name and functional form, with the parameters given in the order required by that particular functional form.

Example

Master
  Bond  'HW-OW'  Harmonic  4431.530     0.976
  Angle  'HW-OW-HW'  Harmonic   317.566   107.134
EndMaster

Species 'Water'
  Atom    1    O     5.139     5.968     0.000  'OW'    -0.82
  Atom    2    H     3.924     5.424     0.000  'HW'     0.41
  Atom    3    H     6.088     5.120     0.000  'HW'     0.41

  Bond    1    2  @HW-OW
  Bond    3    1  @HW-OW

  Angle    3    1    2  @HW-OW-HW
EndSpecies
Last modified November 20, 2024: Updating Developer Docs (#1545) (19274c2)