Overview
This section covers the ClayFF force field as it is implemented into the towhee_ff_ClayFF file in the ForceFields directory.
All of the Towhee atom types for the ClayFF force field are listed, along with a short description of their meanings.
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 ClayFF
There is currently one source for ClayFF.
ClayFF in Towhee
The official force field name for these parameters is 'ClayFF'.
This list contains all of the ClayFF 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.
- 'h*' : water hydrogen
- 'ho' : hydroxyl hydrogen
- 'o*' : water oxygen
- 'oh' : hydroxyl oxygen
- 'ob' : bridging oxygen
- 'obos' : bridging oxygen with octahedral substitution
- 'obts' : bridging oxygen with tetrahedral substitution
- 'obss' : bridging oxygen with double substitution
- 'ohs' : hydroxyl oxygen with substitution
- 'st' : tetrahedral silicon
- 'ao' : octahedral aluminum
- 'at' : tetrahedral aluminum
- 'mgo' : octahedral magnesium
- 'mgh' : hydroxide magnesium
- 'cao' : octahedral calcium
- 'cah' : hydroxide calcium
- 'feo' : octahedral iron
- 'lio' : octahedral lithium
- 'Na' : aqueous sodium ion
- 'K' : aqueous potassium ion
- 'Cs' : aqueous cesium ion
- 'Ca' : aqueous calcium ion
- 'Ba' : aqueous barium ion
- 'Cl' : aqueous chloride ion
Coulombic Interactions
This force field uses point charges on atomic centers. Here we list suggested charges for each of the
atom types in this force field.
- 'h*' : 0.4100
- 'ho' : 0.4250
- 'o*' : -0.8200
- 'oh' : -0.9500
- 'ob' : -1.0500
- 'obos' : -1.1808
- 'obts' : -1.1688
- 'obss' : -1.2996
- 'ohs' : -1.0808
- 'st' : 2.1000
- 'ao' : 1.5750
- 'at' : 1.5750
- 'mgo' : 1.3600
- 'mgh' : 1.0500
- 'cao' : 1.3600
- 'cah' : 1.0500
- 'feo' : 1.5750
- 'lio' : 0.5250
- 'Na' : 1.0
- 'K' : 1.0
- 'Cs' : 1.0
- 'Ca' : 2.0
- 'Ba' : 2.0
- 'Cl' : -1.0
Improper torsions
There are no improper torsions in this force field.
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