3.5. Tabular Bond

3.5.1. Tabular Form

The tabular bond 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) bond lengths force/length
EQ Equilibrium bond length length

The tabular bond potential has the tabulated values:

index bond-length energy force
i_1 bl_1 e_1 f_1
i_N bl_N e_n f_N

3.5.2. XML Schema

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

../_images/Bond-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
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 bond length EQ EQ
Index index index
Bond length bond-length bond-length
Energy energy energy
Force force force

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

General Attributes Cardinality Value/Definition
style Fixed Tabular
bond-length-units Required Enumerations specified in schema
energy-units Required Enumerations specified in schema
force-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.