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MCCCS Towhee (Teleman et al. 1987)

 

 

Overview
    This section covers the Teleman et al. (Tele1987) force field as it is implemented into the towhee_ff_Tele1987 file in the ForceFields directory. This force field has a flexible implementation of the SPC water model. Note that this is a Lennard-Jones force field that uses either Lorentz-Berthelot or Geometric mixing rules so it is 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 Tele1987 Tele1987 in Towhee
    The official force field name for Teleman et al. 1987 in Towhee is 'Tele1987'. 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.
    • 'H' : hydrogen in water
    • 'O' : oxygen in water
Coulombic interactions
    This force field assigns coulombic interactions to the atoms. The 'bond increment' method of charge_assignment is implemented for this forcefield. Please see the inpstyle 2 documentation for further information on enabling this option. Otherwise, you are welcome to manually set the charges. Here I list the bond increments using the atom names listed above. The value of the bond increment is added to the first atom listed and subtracted from the second atom listed.
    • H - O: 0.41
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005