Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

Molecular dynamics simulations of five water models, the TIP3P (original and modified), SPC (original and refined), and SPC/E (original), were performed using the CHARMM molecular mechanics program. All simulations were carried out in the microcanonical NVE ensemble, using 901 water molecules in a c... View More