MCCCS Towhee (Frischknecht and Martin 2008)


    This section covers the Frischknecht and Martin 2008 (Fris2008) force field as it is implemented into the towhee_ff_Fris2008 file in the ForceFields directory. This force field was originally designed for fluid simulations of water and carbon nanotubes. This is a Lennard-Jones force field that uses 'Lorentz-Berthelot' mixing rules so it is easily combined with other Lennard-Jones force fields. It was specifically designed to be combined with the Charmm27 force field. 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 Fris2008
    This implementation is a combination of the intramolecular terms from the Walther et al. 2001 nanotube forcefield with an extrapolation of the Carbon-Oxygen cross terms for water and graphite/nanotubes from Werder et al. 2003 specifically designed to work with the water model in Charmm27. The nonbonded parameters for the Fris2008 forcefield are discussed in Appendix A of the following paper.
Fris2008 in Towhee
    The official force field name for Frischknecht and Martin 2008 in Towhee is 'Fris2008'. Here the atom name is listed, along with a brief description. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'C' : Carbon in a carbon nanotube.
Coulombic interactions
    There are no assigned coulombic interactions for the carbon nanotube.
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Send comments to: Marcus G. Martin

Last updated: August 15, 2014