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Consistent valence force field

Table 13 Parameters for the Augmented Consistent Valence Force Field (cvfLaug) Derived by Vessal for Zeolites ... Table 13 Parameters for the Augmented Consistent Valence Force Field (cvfLaug) Derived by Vessal for Zeolites ...
All simulations were carried out with the Insightll/Discover 2000 package, distributed by Accelrys Inc. [21] (San Diego, CA), using the Consistent Valence Force Field [22]. The MD simulations were performed in the dielectric medium or in water with periodic boundary conditions at T = SOOA" with a time step of 1/s. In all cases, the long... [Pg.207]

In a well-parametrized force field a large number of different situations are distinguished. In the Consistent Valence Force Field (CVFF) of Biosym Inc. [33] used in the present paper, 15 different types of carbon atoms (like aromatic, carboxylic, etc.) are provided to permit a realistic energy function for a great variety of compounds. Prior to using an empirical force field it... [Pg.22]

The geometries themselves are generated by a force field minimization with the widespread Consistent Valence Force Field (CVFF) (Sect. 2.3) of Biosym Inc. [33]. The dihedral angles are forced to their selected values t9/ by an additional potential... [Pg.39]

See other pages where Consistent valence force field is mentioned: [Pg.256]    [Pg.550]    [Pg.293]    [Pg.367]    [Pg.211]    [Pg.324]    [Pg.6]    [Pg.343]    [Pg.737]    [Pg.644]    [Pg.676]    [Pg.171]    [Pg.64]    [Pg.129]    [Pg.385]    [Pg.433]    [Pg.3]    [Pg.641]    [Pg.657]    [Pg.220]    [Pg.228]    [Pg.1019]    [Pg.196]   
See also in sourсe #XX -- [ Pg.385 ]

See also in sourсe #XX -- [ Pg.228 ]



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