4.5. Harmonic Angle¶
4.5.1. Functional Form¶
The harmonic angle potential has the functional form:
\(E = {K_{a,ijk}} \cdot \left( {{\theta_{ijk}} - {\theta_{0,ijk}}} \right)^2\)
The force-field parameters for this potential and units are given by:
Equation Symbol | Parameter Definition | Units |
\(K_{a,ijk}\) | Angle coefficient for atoms [i,j,k] | energy/degrees^2 |
\(\theta_{0,ijk}\) | Equilibrium angle for atoms [i,j,k] | degrees |
4.5.2. XML Schema¶
The XML schema for the harmonic angle potential has the following representation (design mode representation using Liquid XML Studio):
The relationship between the equation symbols and XML schema notations are given by:
Parameter Definition | Equation Symbol | Schema Notation |
Atom type of atom [i] | \(i\) | AT-1 |
Atom type of atom [j] | \(j\) | AT-2 |
Atom type of atom [k] | \(k\) | AT-3 |
Angle coefficient for atoms [i,j,k] | \(K_{a,ijk}\) | Ka |
Equilibrium angle for atoms [i,j,k] | \(\theta_{0,ijk}\) | Theta0 |
The general attributes (describing the entire data set) are given by:
General Attributes | Cardinality | Value/Definition |
style | Fixed | Harmonic |
formula | Fixed | Ka*(Theta-Theta0)^2 |
Ka-units | Required | Enumerations specified in schema |
Theta0-units | Required | Enumerations specified in schema |
The specific attributes (attached to each set of parameters) are given by:
Specific Attributes | Cardinality | Value/Definition |
precedence | Optional | Precedence of parameter set (where specified) |
comment | Optional | Comment attached to parameter set |
version | Optional | Version number of parameter set |
reference | Optional | Reference attached to parameter set |
Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.