11.1. 3Site-Rigid Water Model¶
11.1.1. Functional Form¶
The 3Site-Rigid water model has the functional form:
\(E={{E}_{q}}+{{E}_{LJ}}\)
or alternatively:
\(E={{E}_{q}}+{{E}_{LJ}}+{{E}_{pol}}\)
The force-field parameters for this potential and units are given by:
Equation Symbol | Parameter Definition | Units |
\(E_{q}\) | Charge potential energy | energy |
\(E_{LJ}\) | Lennard-Jones potential energy | energy |
\(E_{pol}\) | Average polarization correction | energy |
11.1.2. XML Schema¶
The XML schema for the 3Site-Rigid water model has the following representation (design mode representation using Liquid XML Studio):
The general sub-elements (the actual data set) are given by:
Parameter Definition | Schema Notation |
Distance between O and H | R_OH |
Angle between HOH | Theta_HOH |
Lennard-Jones parameter | A |
Lennard-Jones parameter | B |
Charge of O | q_O |
Charge of H | q_H |
EnergyDispersion | |
sigma | |
epsilon |
The general attributes (describing the entire data set) are given by:
General Attributes | Cardinality | Value/Definition |
name | Required | The name |
formula | Fixed | E=E_q+E_LJ | E=E_q+E_LJ+E_pol |
version | Optional | Version number of parameter set |
comment | Optional | Comment attached to data set |
R_OH-units | Required | Enumerations specified in schema |
Theta_HOH-units | Required | Enumerations specified in schema |
A-units | Required | Enumerations specified in schema |
B-units | Required | Enumerations specified in schema |
sigma-units | Required | Enumerations specified in schema |
epsilon-units | Required | Enumerations specified in schema |
Note that an XML document will be rejected from being entered into the WebFF database if a required attribute is left unspecified.