7.1. Cross: Bond-Bond¶
7.1.1. Functional Form¶
The Bond-Bond Cross Potential has the functional form:
\(E = {M} \left( {{R_{ij}} - {R_{1,ij}}} \right) \left( {{R_{jk}} - {R_{2,jk}}} \right)\)
This term is part of the Class2 Angle Potential style.
The force-field parameters for this potential and units are given by:
Equation Symbol | Parameter Definition | Units |
\(M\) | Cross potential bond coefficient for atoms [i,j,k] | energy |
\(R_{1,ij}\) | Equilibrium bond length for atoms [i,j] | length |
\(R_{2,jk}\) | Equilibrium bond length for atoms [j,k] | length |
7.1.2. XML Schema¶
The XML schema for the Bond-Bond Cross Potential has the following representation (design mode representation using Liquid XML Studio):
The relationship between the equation symbols and XML schema notations are given by:
Parameter Definition | Equation 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 |
Bond coefficient for atoms [i,j,k] | \(M\) | M |
Equilibrium bond length for atoms [i,j] | \(R_{1,ij}\) | R1 |
Equilibrium bond length for atoms [j,k] | \(R_{2,jk}\) | R2 |
The general attributes (describing the entire data set) are given by:
General Attributes | Cardinality | Value/Definition |
style | Fixed | BondBond |
formula | Fixed | M*(Rij-R1)*(Rjk-R2) |
M-units | Required | Enumerations specified in schema |
Ri-units | Required | Enumerations specified in schema |
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 |
Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.