4.6. Tabular Angle

4.6.1. Tabular Form

The tabular angle potential has the parameters:

Parameter Parameter Definition Units
N Number of tabulated values N/A
FP Derivatives of the force at the innermost (fplo) and outermost (fphi) angles force/angle
EQ Equilibrium angle angle

The tabular angle potential has the tabulated values:

index angle energy derivative
i_1 a_1 e_1 de_1
i_N a_N e_n de_N

4.6.2. XML Schema

The XML schema for the tabular angle potential has the following representation (design mode representation using Liquid XML Studio):

../_images/Angle-Tabular.png

The relationship between the parameters/symbols and XML schema notations are given by:

Parameter Definition Parameter/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
Section identifying keyword N/A keyword
Number of tabulated values N N
Derivative of the force at the innermost FP fplo
Derivative of the force at the outermost FP fphi
Equilibrium angle EQ EQ
Index index index
Angle angle angle
Energy energy energy
Derivate of energy derivative energy-diff

The general attributes (describing the entire data set) are given by:

General Attributes Cardinality Value/Definition
style Fixed Tabular
angle-units Required Enumerations specified in schema
energy-units Required Enumerations specified in schema
energy-diff-units Required Enumerations specified in schema
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.