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

Assessment of pKa Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP

cces cces

TopoLink: A package to evaluate structural models using chemical crosslinking distance constraints.

Leandro Martinez

CCES stories: Rodrigo Leandro Silveira

Leandro Martinez