Author/Authors :
Tironi، نويسنده , , Ilario G. and Brunne، نويسنده , , Roger M. and van Gunsteren، نويسنده , , Wilfred F.، نويسنده ,
Abstract :
The relative merits of the use of flexible versus rigid models in molecular dynamics simulations of simple molecular liquids are discussed and compared using liquid water as an example. It is concluded that the introduction of flexibility creates more problems than it solves, and does not improve the accuracy of rigid simple point charge models.
