imatinib.pdb was generated by running `obabel -imol2 imatinib.mol2 -opdb > imatinib.pdb`


freesolve_v0.3.tar.bz2 is a modified version of David Mobley's FreeSolve database (http://www.escholarship.org/uc/item/6sd403pz).  I have deleted the gromacs top files and SDF files to save space in our repo.


1am7_protein.pdb, 1am7_corrected.xtc, and 1am7_uncorrected.xtc are Gromacs trajectories of lambda phage lysozyme (PDB: 1AM7).  The uncorrected xtc file has the protein drifting across the periodic box.  The
corrected xtc file has been corrected with trjconv -pbc mol.  This are useful as a sanity check for PBC issues.

`inpcrd` is an AMBER restart/inpcrd file for a solvated alanine dipeptide. It
was taken from the AmberTools test suite found in `$AMBERHOME/test/netcdf/`.

`ncinpcrd.rst7` is an AMBER NetCDF restart/inpcrd file for the same system as
`inpcrd` (see above)

The following files contain 20 ns (400 frames) of TIP3P water at 300K, 1 atm, simulated using Gromacs 5.0.4.  Used for testing thermodynamic property calculation.
See test_thermodynamic_properties.py for details.
tip3p_300K_1ATM.xtc  # Trajectory
tip3p_300K_1ATM.pdb  # First Frame
md.mdp  # A template gromacs mdp file for equilibration and production runs

