This section covers the Shukla 1987 (Shukla1987) force field as it is implemented into
the towhee_ff_Shukla1987 file in the ForceFields directory. This force field was
designed for multicomponent fluid mixtures of light gasses.
Note that this is a Lennard-Jones force field that uses the 'Shukla' mixing rules.
However, it can also be used with any of the normal Lennard-Jones mixing rules.
Any discrepencies (especially typos) from the published values are the sole responsibility
of Marcus G. Martin, and I welcome feedback on how this implementation compares
with other programs.
References for Shukla1987
This forcefield is described in the following paper.
Shukla 1987 in Towhee
The official force field name for Shukla 1987 in Towhee is 'Shukla1987'. Here is the list
of atom names for use in the towhee_input file, along with a brief description.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'Ar' : argon
- 'Kr' : krypton
- 'Xe' : xenon
- 'CH4' : methane
- 'N2' : nitrogen dimer
This force field does not include Coulombic interactions.
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