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

Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors

escience

Self-tearing and self-peeling of folded graphene nanoribbons

cces cces

The Cloud as an OpenMP Offloading Device

escience