Diffusion Coefficient

Description

This function calculates the diffusion coefficient of a specific component in a determined solvent based on the Einstein relation. By default, the analysis is performed on all three spatial dimensions, although it can be limited to certain dimensions if desired. In case there is more than one solvent phase, it is possible to calculate the diffusion coefficient for a specific molecular environment. In that case, the analysis will select only the frames in which the component is interacting with the specified solvent. If no molecular environment is specified, all the frames in the simulation will be used for the analysis.

Latest version

Allowed number of parents: 1

Parameter Description Value type Value restrictions Default value Units

Component name

Name of the component whose diffusion coefficient is being studied

selector

component types

N/A

N/A

Molecular environment

Name of the component that acts as solvent in the system

selector

component types

N/A

N/A

Diffusion dimensions to analyze

Indicate the dimensions along which the diffusion shall be analyzed. The most common case would be full 3-dimensional diffusion.

boolean

True, False

[True, True,True]

N/A