A SMOOTH TRUNCATION FOR POLARIZABLE WATER

Authors
PALMER BJ
Citation
Bj. Palmer, A SMOOTH TRUNCATION FOR POLARIZABLE WATER, Chemical physics, 184(1-3), 1994, pp. 163-169
Citations number
24
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
184
Issue
1-3
Year of publication
1994
Pages
163 - 169
Database
ISI
SICI code
0301-0104(1994)184:1-3<163:ASTFPW>2.0.ZU;2-Y
Abstract
A systematic approach to smoothly truncating the Coulomb interaction i n systems containing polarizable centers is presented and applied to t he revised POLI model of water. The truncation leads to energy conserv ing trajectories without severly distorting the properties of the orig inal model. Equilibrium properties and the diffusion constant are repo rted for the truncated POL1 model.