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Default MM + force field

In computational chemistry it can be very useful to have a generic model that you can apply to any situation. Even if less accurate, such a computational tool is very useful for comparing results between molecules and certainly lowers the level of pain in using a model from one that almost always fails. The MM+ force field is meant to apply to general organic chemistry more than the other force fields of HyperChem, which really focus on proteins and nucleic acids. HyperChem includes a default scheme such that when MM+ fails to find a force constant (more generally, force field parameter), HyperChem substitutes a default value. This occurs universally with the periodic table so all conceivable molecules will allow computations. Whether or not the results of such a calculation are realistic can only be determined by close examination of the default parameters and the particular molecular situation. ... [Pg.205]

The default parameters for bond stretching are an equilibrium bond length and a stretching force constant. The functional form is just that of the MM-t force field including a correction for cubic stretches. The default force constant depends only on the bond... [Pg.209]


See other pages where Default MM + force field is mentioned: [Pg.204]    [Pg.204]    [Pg.204]    [Pg.207]    [Pg.204]    [Pg.204]    [Pg.204]    [Pg.207]    [Pg.182]    [Pg.205]    [Pg.210]    [Pg.182]    [Pg.210]    [Pg.586]    [Pg.99]    [Pg.63]   
See also in sourсe #XX -- [ Pg.204 ]

See also in sourсe #XX -- [ Pg.204 ]




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