<commit_before>Gromacs: Benzene in water
=========================

Notes
-----
Data Set Characteristics:
    :Number of Legs: 2 (Coulomb, VDW)
    :Number of Windows: 5 for Coulomb, 16 for VDW
    :Length of Windows: 40ns
    :System Size: 1668 atoms
    :Temperature: 300 K
    :Pressure: 1 bar
    :Alchemical Pathway: vdw + coul --> vdw --> vacuum

    :Missing Values: None
    :Creator: \I. Kenney
    :Donor: <NAME> (<EMAIL>)
    :Date: March 2017

Benzene in water, alchemically turned into benzene in vacuum separated from water

This dataset was generated using `MDPOW <https://github.com/Becksteinlab/MDPOW>`_, with
the `Gromacs <http://www.gromacs.org/>`_ molecular dynamics engine. <commit_msg>added experimental hydration free energy of benzene to descr.rst<commit_after>Gromacs: Benzene in water
=========================

Notes
-----
Data Set Characteristics:
    :Number of Legs: 2 (Coulomb, VDW)
    :Number of Windows: 5 for Coulomb, 16 for VDW
    :Length of Windows: 40ns
    :System Size: 1668 atoms
    :Temperature: 300 K
    :Pressure: 1 bar
    :Alchemical Pathway: vdw + coul --> vdw --> vacuum
    :Experimental Hydration Free Energy: -0.90 +- 0.2 kcal/mol
    :

    :Missing Values: None
    :Creator: \<NAME>
    :Donor: <NAME> (<EMAIL>)
    :Date: March 2017

Benzene in water, alchemically turned into benzene in vacuum separated from water

This dataset was generated using `MDPOW <https://github.com/Becksteinlab/MDPOW>`_, with
the `Gromacs <http://www.gromacs.org/>`_ molecular dynamics engine. 

Experimental value sourced from [Mobley 2013].

.. [Mobley 2013] Mobley, <NAME>. (2013). Experimental and Calculated Small 
    Molecule Hydration Free Energies. UC Irvine: Department of Pharmaceutical 
    Sciences, UCI. Retrieved from: http://escholarship.org/uc/item/6sd403pz
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