Discoveries made using OOPSE

OOPSE was used for the development of and simulations involving improved dipolar water models - SSD/E and SSD/RF. It was then used to study water crystallization phenomena exhibited by these dipolar models (as well by as some other more famous multi-point water models like the SPC/E model and Jorgensen's TIP3P model) In particular, we used OOPSE to discover a new unique ice polymorph, Ice i. The images below are of Ice i (left) and ice I_h (right). OOPSE is currently being used to calculate absolute free energies of formation of solid and liquid phases of various water models using thermodynamic integration methods.