Interfacial Tension
Description
This function calculates the interfacial tension (IFT) from the diagonal elements of the pressure tensor. If the interface normal is along the z-axis, Gromacs also calculates the IFT directly. This value is included in the output, allowing for a cross-check of the results when the interface normal is along the z-axis.
In principle, the value calculated by Gromacs is more accurate since it is based on instantaneous values rather than averages. However, if there is a significant difference between the two values, it may indicate that the simulation was not performed correctly (e.g., the simulation might have been too short).
Latest version
Allowed number of parents: 1
| Parameter | Description | Value type | Value restrictions | Default value | Units |
|---|---|---|---|---|---|
Normal direction |
Direction normal to the interface: x, y or z |
selector |
“x”, “y”, |
N/A |
N/A |
Number of interfaces |
The number of interfaces. If the MD simulation was with PBC, at least 2 interfaces |
int |
N/A |
2 |
N/A |