Overview
This section covers Square Well parameters as they are implemented into the towhee_ff_SquareWell file in the ForceFields directory.
This file explains how to use the builder with the square well potential,
and how to add in any other square well parameters that you might want to use in a simulation.
Square Well in Towhee
The official force field name for Square Well in Towhee is 'SquareWell'.
This list contains all of the Square Well atom names currently in use for the towhee_input file, along with a brief description.
If you want to add any new parameters into Towhee just take a look in the
towhee_input classical_potential documentation
for a complete description of the functional form.
I am happy to add some more of these parameter sets into the release version as well (only takes a few minutes), or you can do this
yourself by editing the ffsquarewell.F subroutine and
then compiling the forcefield utility.
The distance units are in Angstroms, and the well depth is in Kelvin divided by Boltzmann's constant.
Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
- 'type_a' : sigma [nbcoeff(1)] is 1.0, lamda [nbcoeff(2)]
is 1.5, and the well depth [nbcoeff(3)] is 1.0.
- 'type_b' : sigma [nbcoeff(1)] is 2.0, lamda [nbcoeff(2)]
is 3.0, 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 desired.
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