CCES Unicamp

dCCIforLAMMPS: dynamical Clausius-Clapeyron integration using LAMMPS

This repository contains a set of source codes and input scripts that allows to perform nonequilibrium free-energy calculations of phase-boundaries of atomistic systems using LAMMPS molecular dynamics software.

https://github.com/samuelcajahuaringa/dCCIforLAMMPS

 

Related posts

On the Accuracy of the Direct Method to Calculate pKa from Electronic Structure Calculations

cces cces

Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations

cces cces

Multiscale dynamic transition of 2D metallic materials using the boundary element method

cces cces