This section covers Hard Sphere parameters as they are implemented into the towhee_ff_HardSphere file in the ForceFields
directory. It is a bit strong
to call this a force field, as all there is to the hard spheres is a series of sigma values, but this explains
how to use the builder with the hard sphere potentials, and how to add in any other hard sphere diameters that
you might want to use in a simulation.
Hard Spheres in Towhee
The official force field name for Hard Spheres in Towhee is 'HardSphere'. Here I list all of
the Hard Sphere 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). If you want to add any new hard sphere diameters into Towhee
just take a look in the ffhardsphere.F subroutine. Search for
one of the atom types listed below and you will find the complete listing of hard sphere parameters. It
should be obivous how to add new atom diameters from the examples.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'hs0.0' : hard sphere with 0.0 diameter. This is essentially an ideal atom, but it is still
excluded from being inside of other atoms. Thus it is a hard point potential.
- 'hs0.5' : hard sphere with 0.5 diameter.
- 'hs1.0' : hard sphere with 1.0 diameter.
It is possible to combine the hard sphere potential with point charges. Simply assign the point charges to the
atoms as you see fit.
There are no improper torsions set up specifically for hard spheres.
There are no features to build proteins out of hard spheres.
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