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

Assessing the description of interactions between water molecules: Influence on mechanical behavior of ice

cces cces

Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation

cces cces

Claudia Bauzer Medeiros elected for the Brazilian Academy of Sciences

cces cces