Overview
This section covers the Belashchenko 2006 mercury parameters as they are implemented into the
towhee_ff_Belash2006 file in the ForceFields directory. The Towhee atom type for this force field
is listed, along with a short description of its meaning. This force field was intended for liquid
simulation of mercury, uses the 'Embedded Atom Method' potential,
and is not easily combined with other potentials due to the explicit mixing rules used with that potential.
Any discrepencies (especially typos) from the published values
are the sole responsibility of Marcus Martin, and I welcome feedback on how this implementation compares
with other programs.
References for Belash2006
Belashchenko 2006 in Towhee
The official force field name for these parameters is 'Belash2006'. Here I list the
atom name for use in the towhee_input file, along with a brief description (although
the meaning of the atom name should be obvious).
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'Hg' : mercury. Uses a 9.01 Å cutoff for the embedding density.
The tabulated pair potential has a minimum of 2.400 Å and a maximum of 8.350 Å.
Coulombic interactions
There are no coulombic interactions for this potential.
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