Peacemaker 4 - Documentation

Peacemaker uses the laws of statistical thermodynamics to calculate the thermodynamic properties of pure liquids and liquid mixtures. It is based on the Quantum Cluster Equilibrium (QCE) theory, which is the idea, that the liquid bulk system can be described as a dense distribution of statistically reoccurring molecular cluster motifs.

What is Peacemaker?

• What you need to provide in order to use Peacemaker
• What you get from Peacemaker
• Where to find example clustersets for QCE calculations using Peacemaker
• Where to find our Publications

Compiling and Running

• Compiling
• Running

Configuration files

• The toml format
  • Input files from earlier versions of Peacemaker
• QCE input file
  • [system]
  • [qce]
  • [ensemble]
  • [reference]
  • [output]
  • Example QCE input files
• Clusterset file

Output files

• Output files - description

Sampling

• Determination of the isobar quality