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MCCCS Towhee (Walther et al. 2001)

 

 

Overview
    This section covers the Walther et al. (Walt2001) force field as it is implemented into the towhee_ff_Walt2001 file in the ForceFields directory. This force field was originally designed for fluid simulations of water and carbon nanotubes. Note that this is a Lennard-Jones 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 Walt2001 Typos and comments for Walt2001
    There are some typos in the Walt2001 paper. Here I list places where my implementation does not completely agree with what is written in the Walt2001 paper.
    • Table 1 of Walther et al. 2001 lists no values for the angle force constant and two for the torsional force constant. This implementation assumes that the second of these values (25.12 kJ mol-1) is the torsional force constant, while the first value (562.2 kJ mol-1) is the angle force constant.
    • Table 2 of Walther et al. 2001 lists a charge of -0.41 e for the hydrogen atom in water. This implemenation assumes they really meant a charge of +0.41 e for the hydrogen atom in water.
Walt2001 in Towhee
    The official force field name for Walther et al. 2001 in Towhee is 'Walt2001'. 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.
    • 'C' : Carbon in a carbon nanotube.
    • 'O' : Oxygen in water.
    • 'H' : Hydrogen in water.
Coulombic interactions
    This force field assigns coulombic interactions to the water molecules. In the original paper they also used quadrupole moments on the carbon atoms, but they found these had no significant effect on the results and so the quadrupole moment is not included in this implementation. 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 charges transfered between atom pairs as assigned by the 'bond increment' method.
    • O - H: -0.41
    • C - C: 0.0
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005