Version 0.5

This version provides a full rebuild of the input files for the FreeSolv database, and also updates all calculated values via a fresh set of calculations, as further discussed in #28 and in a paper submitted to the Journal of Chemical and Engineering Data (a link to a preprint will be posted in the README.md as soon as it is available). Additional calculated values are added, such as enthalpies of hydration and electrostatic and nonpolar components of the hydration free energy.

This update remedies problems with earlier versions of the database where (for example) some topology files contained water molecules whereas others did not, etc. These issues were present since input files were pulled together from a variety of separate studies conducted over a number of years with somewhat different protocols. This update ensures all input files are generated at one time using a consistent protocol, and provides a script to use re-generating the input files in future updates.