Entropy of Mixing Calculation based on MD Trajectory

This module evaluates trajectory data from md simulations and calculates the configurational entropy distribution.

Currently only binary mixtures are supported.

Installation

Install Julia

It is recommendet to use Juliaup to install julia and fix the default version to 1.12.5 (which is the version, the module was developed with).

Juliaup can be found here

Install Module

Clone the repository and install the julia module:

git clone [repo]
julia

then install the module from the directory by entering the Pkg manager with ]

dev "./EntMix"

this adds the directory as module directory and makes it editable. So a update of the module can be done by simply pulling the repository.

Usage

The simplest way to use the functionality of this package is to make use of the calc_entropy.jl script in the EntMixScripts repository.

Run Tests:

julia --project=./ -e "using Pkg;Pkg.test()"

Related publications:

• https://doi.org/10.1021/acs.jpclett.4c02819
• https://doi.org/10.1063/5.0304658