… ’simple-point charge’ suggests, this family of potential models … to those observed in the
liquid-state. To ensure an adequate … parameters for the enhanced SPC-mTR2 model and the …

… to reproduce better the experimental data that the rigid models can not describe. The rigid
water models of 3 and 4 sites have limitations to describe all the experimental properties, and …

… be essential to a better understanding of water-mediated … N-point charge distribution for an
n-point charge distribution with … Water is thought to stay in the liquid state in CG simulations if …

… flexible version of the simple point charge (SPC/Fw) featuring the lower confidence interval.
… GA Voth, Flexible simple pointcharge water model with improved liquid-state properties, J. …

… miss many important physics, such as molecular flexibility, … to present here, using liquid
state properties is thus not ideal, if … rigid models we built, the geometry and point charge values …

… One important property in which the flexibility might matter is the surface tension. For testing
… The flexible model improves the agreement with experiment significantly compared to the …

… of flexibility by evaluating the dynamic, transport, and thermodynamic properties of bulk water
for the models … The values suggest that the flexible model gives a better performance than …

… of both rigid and flexible sTIP3P water models using non-… give a better estimation of several
key properties of water like … Their modified water model showed an improved structure at …

… , water in its liquid state is notoriously difficult to model. At the … these models tend to reproduce
water properties better than their … Specifically, with the optimal point charge approximation (…

… liquid state, in spite of 80% of the electrons involved in bonding, … shape of 109.47 (Simple
Point Charge) ● TIP3P uses slightly … In reality: water flexible and polarizable → models without …