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MCCCS Towhee: Jaramillo et al. 2001
Overview
    This section covers the Jaramillo et al. 2001 (Jaramillo) force field as it is implemented into the towhee_ff_jaramillo file in the ForceFields directory. This force field contains parameters for hydrofluorocarbons. Note that this is a Lennard-Jones force field that uses the 'Explicit' mixing rules. Any discrepencies (especially typos) from the published values are the sole responsibility of Marcus Martin, and I welcome feedback on how this implementation compares with other programs.
References for Jaramillo et al. 2001 Jaramillo et al. 2001 in Towhee
    The official force field name for Jaramillo et al. 2001 in Towhee is 'Jaramillo'. This list contains the atom names for use in the towhee_input file, along with a brief description. These names correspond to those used in their paper. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
      'C' : carbon
      'H' : hydrogen
      'F' : fluorine
Coulombic interactions
    In the original paper these parameters were taken, different partial charges used for carbon atoms depending on the number of fluorine atoms bonded. Therefore, for the correct assignement of the partial charges, users should consult to the paper.
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Last updated: July 22, 2021 Send comments to: Marcus Martin