This folder contains the following files for calculation of solubility using Constant Chemical Potential Molecular Dynamics:

1. A sample Gromacs input for water/CO2 liquid-gas system: prd.mdp 
2. Corresponding GROMACS topology files: topology.top, spc.itp, co2_epm2.itp 
3. PLUMED input: plumed.dat 
4. PLUMED output file: COLVAR 
5. Density profile of water and Co2: wat.xvg, co2.xvg
6. A reference of a python code that used in the paper for extraction of Willard-Chandler interface: Ref.txt

All files (1-6) are in ASCII format.

CmuMD method used in this work is available at, 
https://github.com/Tarakk/plumed2/tree/CuMD