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
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
This forcefield is described in a single paper.
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
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.
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