MCCCS Towhee (MM2)



    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 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.
Coulombic interactions
    This force field does not use coulombic interactions.
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005