MDPOW documentation

MDPOW is a python package that automates the calculation of solvation free energies via molecular dynamics (MD) simulations. In particular, it facilitates the computation of partition coeffcients. Currently implemented:

  • water-octanol partition coefficient (POW)
  • water-cyclohexane partition coefficient (PCW)

Calculations are performed with the Gromacs MD software package [#GromacsWrapper]_. Currently, OPLS-AA force field parameters are supported.

As input, the user only needs to provide a structure file (PDB or GRO) and a Gromacs ITP file containing the parametrization of the small molecule (e.g. from LigandBook or ParamChem).



[1]The package is built on top of the `GromacsWrapper`_ framework (which is automatically installed).

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