
Overview
This section covers Vega et al. 1992 parameters as they are implemented into the towhee_ff_Vega1992
file in the ForceFields directory. This force field is simply a collection of Square Well parameters that
Vega et al. used in a vaporliquid coexistence curve study. Suitable bonded parameters for this force
field have also been added into this implementation.
References for Vega 1992
Vega 1992 in Towhee
The official force field name for Vega et al. 1992 in Towhee is 'Vega1992'. Here is a list of all
Vega1992 atom names currently in use for the towhee_input file,
along with a brief description (although the meaning of the atom names should be obvious).
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
 'lam_1.25' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.25, and the well depth [nbcoeff(3)] is 1.0.
 'lam_1.375' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.375, and the well depth [nbcoeff(3)] is 1.0.
 'lam_1.5' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.5, and the well depth [nbcoeff(3)] is 1.0.
 'lam_1.75' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.75, and the well depth [nbcoeff(3)] is 1.0.
 'lam_2.0' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 2.0, and the well depth [nbcoeff(3)] is 1.0.
Coulombic interactions
It is possible to combine the square well potential with point charges. Simply assign the point charges to the
atoms as you see fit.
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