Bulk Modulus

Description

This function calculates the bulk modulus of a system upon the deformation of the simulation box. For this purpose, a Gromacs simulation node with an activated Deformation on all three axis must be provided as parent node. Note that the barostat must be deactivated in the Gromacs simulation node. Finally, the user must provide a maximum relative expansion of the cell expressed as a percentage, which cannot be larger than 10%.

Latest version

Allowed number of parents: 1

Parameter Description Value type Value restrictions Default value Units

Maximum relative expansion

Upper limit for the expansion, larger values will be ignored

floating-point number

>1.0, ≤10.0

2.5

%