Development of polarizable models for molecular mechanical calculations. 3. Polarizable water models conforming to Thole polarization screening schemes.
As an integrated step toward a coherent polarizable force field for biomolecular modeling, we analyzed four polarizable water models to evaluate their consistencies with the Thole polarization screening schemes utilized in our latest Amber polarizable force field. Specifically, we studied the performance of both the Thole linear and exponential schemes in these water models to assess their abilities to reproduce experimental water properties. The analysis shows that the tested water models reproduce most of the room-temperature properties of liquid water reasonably well but fall short of reproducing the dynamic properties and temperature-dependent properties. This study demonstrates the necessity to further fine-tune water polarizable potentials for more robust polarizable force fields for biomolecular simulations.
Molecular Biology and Biochemistry, University of California-Irvine, Irvine, California 92697, United States.
Jun
J
Wang
Piotr
P
Cieplak
Qin
Q
Cai
Meng-Juei
MJ
Hsieh
Junmei
J
Wang
Yong
Y
Duan
Ray
R
Luo
D003198:Computer Simulation; D008958:Models, Molecular; D013696:Temperature; D014867:Water / Q000737:chemistry*
D014867:Water