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):
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.