Overview
This section covers the Kirkwood-Buff derived force field (KBFF) acetone model parameters as they are implemented into
the towhee_ff_KBFF in the ForceFields directory.
All of the Towhee atom types for this force field are listed, along with a short description of their meanings.
This was paraterized to be used with the SPC-E water model.
This is a Lennard-Jones (12-6) force field and can only be combined with other Lennard-Jones (12-6) force fields.
Any discrepencies (especially typos) from the published force field values are the sole responsibility of Marcus Martin,
and I welcome feedback on how this implementation compares with other programs.
References for KBFF water
KBFF in Towhee
The official force field name for this Kirkwood-Buff derived force field in Towhee is 'KBFF'.
This list contains all of the atom names for use in 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' : methyl group in acetone
- 'C' : carbonyl carbon in acetone
- 'O' : carbonyl oxygen in acetone
Coulombic interactions
Atom centered point charges are used to represent the electrostatic interactions.
- 'CH3' : 0.0
- 'C' : 0.565
- 'O' : -0.565
Improper torsions
This force field has improper torsion parameters for acetone to enforce planarity.
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