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 section must be provided as parent node. The user must also 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	>1.0, ≤10.0	2.5	%

Parameter

Description

Value type

Value restrictions

Default value

Units

Maximum relative expansion

Upper limit for the expansion, larger values will be ignored

floating-point

>1.0, ≤10.0

2.5