Which physical properties should we be optimizing against?

Simon Boothroyd
2020 Zenodo  
This presentation is a part of the Open Force Field Virtual Meeting 2020. Abstract: An update on refitting the non-bonded (LJ) parameters of the OpenFF force fields against physical property data. A focus is given to exploring which types of physical properties yield the largest improvement in force field performance.
doi:10.5281/zenodo.3777271 fatcat:ncesmiqi6bdn5dwvi452nx6iey