Here we deposit the Supporting Information files for our paper "Evaluating the functional importance of conformer-dependent atomic partial charge assignment"
In our Supporting Information we include:
molecules/:- 3D structures of all the molecules used in our partial charge variability studies and absolute hydration free energy calculations
scripts/:- script used to generate partial charges from different random conformers for each molecule
- script to calculate our partial charge variability metric "bond ∆q"
- scripts to generate all the start files for our absolute hydration free energy calculations
simulations/:- all absolute hydration free energy calculation start files