Water T1P3P model

Table 2.3 Computed liquid properties of the XP3 P model for water along with those from experiments, and the T1P3P, AMOEBA, and SWM4-NDP models"...

Figure 9.6 Three-dimensional distribution of neighboring water (red density) around a central water molecule (red and white stick model), contoured at 3 times bulk Left to right, T1P3P, TlP4P-Ew (M site in blue), T1P5P-E (L sites in pink), and SSDQOl (M and L sites in blue and pink, respectively, to indicate that both effects are included).

Taking acetone as an example. To model different external electric field environments, a acetone molecule is embedded in an octahedron-like T1P3P water box. A long time simulation is performed to generate an ensemble of configurations of the water molecules around the acetone while the acetone is kept fixed. A... 

Fig. 4.5 We simulate a cubic box of T1P3P water (left) with box side length 16A using periodic boundary conditions. The deviation in the total energy is shown for simulations using different stepsizes (right), when using either the flexible or rigid (constrained) model. Note that the flexible model could not be stably simulated at the larger stepsizes...

Water shells of fibrillar and globular proteins ate studied. The simulations ate held in T1P3P water potential using CHARMM force field. The water shell topology and internal parameters have been analyzed in terms of statistical characteristics and specific examples of water structures. Some of the structures obtained correspond to the Bulienkov parametrical model of bonded water. 

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