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

Using computational chemistry to understand biomass pretreatments for biofuel production

escience

Modeling and Building IoT Data Platforms with Actor-Oriented Databases

cces cces

Few-Wall Carbon Nanotube Coils

cces cces