This section covers the MM2 force field as it is implemented into
the towhee_ff_MM2 file in the ForceFields directory. This force field was originally
designed for to reproduce hydrocarbon crystal data.
Note that this is an Exponential-6 force field that uses explicit mixing rules so it is
not 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 MM2
MM2 is described in the following paper.
MM2 in Towhee
The official force field name for MM2 in Towhee is 'MM2'. 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.
- 'Ccc**(sp3)' : Carbon single bonded to 2 or more other carbons.
- 'Cchhh(sp3)' : Carbon single bonded to 1 carbon and 3 hydrogens.
- 'H' : hydrogen.
This force field does not use coulombic interactions.
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