Overview
This section covers the Lybrand-Ghosh-McCammon (LGM) ion parameters as they are implemented into the towhee_ff_LGM file in the ForceFields directory.
All of the Towhee atom types for the LGM ion force field are listed, along with a short description of their meanings.
This is not really a comphrehensive stand-alone force field, but is instead a collection of parameters for some negative halide ions.
Ion parameters are sometimes hard to come by in the literature so I have included these parameters for use in conjunction with other force fields.
Note that these are Lennard-Jones (12-6) parameters and can only be combined with other Lennard-Jones (12-6) force fields.
Any discrepencies (especially typos) from the published LGM force field values are the sole responsibility of Marcus Martin,
and I welcome feedback on how this implementation compares with other programs.
References for Lybrand-Ghosh-McCammon ions
Lybrand-Ghosh-McCammon in Towhee
The official force field name for Lybrand-Ghosh-McCammon in Towhee is 'LGM'.
This list contains all of the LGM 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.
- 'Br-' : bromine ion with a -1 charge
- 'Cl-' : chlorine ion with a -1 charge
Coulombic interactions
Atom centered point charges are used to represent the electrostatic interactions.
As this is a force field for ions, the charge assignments are straight forward.
- 'Br-' : -1.0
- 'Cl-' : -1.0
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