Andreas Krämer, Hans W. Horn, et al.
J. Comput. Aided Mol. Des.
A four-site water model, TIP4P-Ew, was developed for biomolecular simulations. It was observed that TIP4P-Ew potential had a potential density maximum at ∼ 1 °C. It was found that the model reproduced bulk-densities and the enthalpy of vaporization from -37.5 to 127 °C at 1 atm. The results show that structural properties of the water model are in good agreement with the x-ray scattering intensities between 0 and 77 °C.
Andreas Krämer, Hans W. Horn, et al.
J. Comput. Aided Mol. Des.
Goundla Srinivas, William C. Swope, et al.
Journal of Physical Chemistry B
Robert Allen, James L. Hedrick, et al.
GPEC 2010
Jed W. Pitera, John D. Chodera
JCTC