Overview
This section covers the Simple Point Charge - Extended (SPC-E) water model parameters as they are implemented into
the towhee_ff_SPC-E file in the ForceFields directory.
All of the Towhee atom types for the SPC-E water force field are listed, along with a short description of their meanings.
This is a popular model for water.
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 SPC-E force field values are the sole responsibility of Marcus Martin,
and I welcome feedback on how this implementation compares with other programs.
References for SPC-E water
SPC-E in Towhee
The official force field name for Simple Point Charge - Extended water in Towhee is 'SPC-E'.
This list contains all of the SPC-E 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.
- 'HW' : hydrogen in water
- 'OW' : oxygen in water
Coulombic interactions
Atom centered point charges are used to represent the electrostatic interactions.
- 'HW' : 0.4238
- 'OW' : -0.8476
Improper torsions
This force field only has parameters for water so there are no improper torsions.
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