SourceForge.net Logo
MCCCS Towhee (Jaramillo et al. 2001)

 

 

Overview
    This section covers the Jaramillo et al. 2001 (Jaramillo) force field as it is implemented into the towhee_ff_jaramillo file in the ForceFields directory. This force field contains parameters for Hydrofluorocarbons. Note that this is a Lennard-Jones force field that uses the 'Explicit' mixing rules. 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 Jaramillo et al. 2001 Cui et al. 1998 in Towhee
    The official force field name for Jaramillo et al. 2001 in Towhee is 'Jaramillo'. Here is the list of atom names for use in the towhee_input file, along with a brief description. These names correspond to those used in their paper. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'C' : carbon
    • 'H' : hydrogen
    • 'F' : flourine
Coulombic interactions
    In the original paper these parameters were taken, different partial charges used for carbon atoms depending on the number of flourine atoms bonded. Therefore, for the correct assignement of the partial charges, users should consult to the paper.
Return to the Towhee Capabilities web page

 


Send comments to: Marcus G. Martin
Last updated: August 01, 2006