2PT

Two phase approximation (solid + gas) for performing thermodynamic calculations on liquids.

History

The methodology was developed by Dr. Shiang-Tai Lin, Dr. Mario Blanco and Prof. William A. Goddard at the California Institute of Technology (Caltech). It is published in JCP 119, 11792 (2003). Current version of the 2PT code is forked from Tod A Pascal's repository

Building the code

This describes how to build the code on most UNIX-based systems.

Dependencies

1. C Compiler (e.g. g++, icpc etc.)
2. FFT3 library The only non-standard dependency is the FFT3 library for the fourier transforms. It can be obtained here. However, at the moment the code is mostly set up to ineract with LAMMPS, so using LAMMPS output files is highly recommended.

Quick start

make -j 8 install inside 2PT/2pt.v1.4/src usually works. This will create bin directory at the same level as the src directory with the executable.

If this does not work, you probably have to edit the Makefile to point to where your FFT3 library is located. Currently it points to the default installation location.

Cite the 2PT method properly

If you are planning to use the 2PT method in your research, please cite the following seminal 2PT papers:

1. JCP 119, 11792 (2003) Original 2PT idea.
2. JPCB 114(24), 8191 (2010) Extension to molecules
3. PCCP 13, 169 (2011) Validation of the method on many (~20) common solvents