9. Table Potentials¶
9.1. Bond Increment Table¶
The XML schema for the bond increment table has the following representation (design mode representation using Liquid XML Studio):
The specific elements (describing each set of parameters) are given by:
| Parameter Definition | Schema Notation |
| Atom type of atom [i] | AT-I |
| Atom type of atom [j] | AT-J |
| Increment step size for atoms [i,j] | Delta-IJ |
| Increment step size for atoms [j,i] | Delta-JI |
The specific attributes (attached to each set of parameters) are given by:
| Specific Attributes | Cardinality | Value/Definition |
| comment | Optional | Comment attached to parameter set |
| version | Optional | Version number of parameter set |
| reference | Optional | Reference attached to parameter set |
9.2. Equivalence Table¶
The XML schema for the equivalence table has the following representation (design mode representation using Liquid XML Studio):
The specific elements (describing each set of parameters) are given by:
| Parameter Definition | Schema Notation |
| Atom type of atom [i] | AtomType |
| NonBond | |
| Bond | |
| Angle | |
| Dihedral | |
| Improper |
The specific attributes (attached to each set of parameters) are given by:
| Specific Attributes | Cardinality | Value/Definition |
| comment | Optional | Comment attached to parameter set |
| version | Optional | Version number of parameter set |
| reference | Optional | Reference attached to parameter set |
9.3. Auto-Equivalence Table¶
The XML schema for the auto-equivalence table has the following representation (design mode representation using Liquid XML Studio):
The specific elements (describing each set of parameters) are given by:
| Parameter Definition | Schema Notation |
| Atom type of atom [i] | AtomType |
| NonBond | |
| BondIncrement | |
| Bond | |
| AngleEnd | |
| AngleApex | |
| DihedralEnd | |
| DihedralCenter | |
| OutOfPlaneEnd | |
| OutOfPlaneCenter |
The specific attributes (attached to each set of parameters) are given by:
| Specific Attributes | Cardinality | Value/Definition |
| comment | Optional | Comment attached to parameter set |
| version | Optional | Version number of parameter set |
| reference | Optional | Reference attached to parameter set |