H4DMCtools

Python wrapper to accumulate hydration free energies OR hydration structures of a set of solutes with H4D-MC code.

I. Accumulation of hydration free energies :

1-initialisation.py
2-production.py
3-analysis.py
H4Dtools_functions.py

solutes.csv file : solute names, volumes and reference HFE
solutein directory : strutcure files (.in) and optionally topology files (.top)
input-files directory : additional general input files

II. Accumulation of structures :

1-initialisation-structure.py
2-production-structure.py
H4Dtools_functions.py

solutes.csv : solute names
solutein directory : strutcure files (.in) and optionally topology files (.top)
    input-files directory : additional general input files

Notes :

- h4dmc.x needs to compiled add and added to input-files on each different computer
- h4dmc.x is the flexible version of the code for all calculation

TODO : - add modifications done to the rigid version of h4dmc to the flexible version