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

CCES stories: Hervé Yviquel

Leandro Martinez

Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates

escience

Helical Content Correlations and Hydration Structures of the Folding Ensemble of the B Domain of Protein A

cces cces