This section covers the Coon et al. (Coon1987) force field as it is implemented into
the towhee_ff_Coon1987 file in the ForceFields directory. This force field was originally
designed for fluid simulations of O2 and N2.
Note that this is a Lennard-Jones force field that uses Lorentz-Berthelot mixing rules so it is
easily combined with other force fields.
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 Coon1987
What I term Coon1987 is described in the following paper.
Coon1987 in Towhee
The official force field name for Coon et al. 1987 in Towhee is 'Coon1987'. Here I list all of
the atom names for use in the towhee_input file, along with a brief description. I created these
atom names in order to work with the molecule assembler.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'O' : Oxygen bonded to another oxygen in O2
- 'N' : Nitrogen bonded to another nitrogen in N2
This force field does not assign any coulombic interactions to the atoms.
The 'bond increment' method of charge_assignment is implemented for this forcefield,
but it just assigns zero charge to all of the atoms.
Please see the inpstyle 2 documentation for
further information on enabling this option. Otherwise, you are welcome to manually set the charges. Here I
list the charges that are assigned by the 'bond increment' method.
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