This section covers Cui and Elliott 2002 parameters as they are implemented into the towhee_ff_Cui2002
file in the ForceFields directory. This force field contains parameters for linear alkanes and uses the
'Hard 2580 Multistep' force field. It is designed for use with the Lorentz-Berthelot mixing rule.
I would like to acknowledge J. Richard Elliott for providing useful guidance about implementing this force
field. Any discrepencies (especially typos) from the published force field values are the sole
responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares with other
References for Cui and Elliott 2002
Cui and Elliott 2002 in Towhee
The official force field name for Cui and Elliott 2002 in Towhee is 'Cui2002'. Here is a list of all
atom names currently in use for the towhee_input file, along with a brief description.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'CH3' : united-atom CH3 group in an n-alkane
- 'CH2' : united-atom CH2 group in an n-alkane
This force field does not utilize coulombic interactions.
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