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MCCCS Towhee (Lennard-Jonesium)

 

 

Overview
    This section covers Lennard-Jonesium parameters as they are implemented into the towhee_ff_LJium file in the ForceFields directory. This force field exists to do very simple models, mostly for comparison with older simulations or theory.

     

Lennard-Jonesium in Towhee
    The official force field name for Lennard-Jonesium in Towhee is 'LJium'. Here I list all of the Lennard-Jones atom names currently in the towhee_ff_LJium file, along with a brief description (although the meaning of the atom names should be obvious). Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'lj1.0' : a Lennard-Jones sphere with a 1.0 diameter and an epsilon of 1 K.
    • 'lj1.0_FENE' : a Lennard-Jones sphere with a 1.0 diameter and an epsilon of 1 K that uses the FENE bonds parameters of Kremer and Grest 1990.
Coulombic interactions
    It is possible to combine the Lennard-Jones potential with point charges. Simply assign the point charges to the atoms as you see fit.
Improper torsions
    There are no improper torsions set up specifically for Lennard-Jones spheres.
Proteins
    There are no features to build proteins out of Lennard-Jones spheres.
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Send comments to: Marcus G. Martin
Last updated: July 18, 2014