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.