Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Error estimate solution strategies

On the other hand, for polar molecules in polar environments, this approach may lead to errors because the actual polarization of the molecule may significantly surpass any modest estimate (e.g., 20%) and the extra polarization may be responsible for important differences in the solute-solvent interaction. Hence, one needs a strategy to account more systematically for the solute polarization. It would be especially interesting to do it in a way to preserve the main advantage of the sequential QM/MM methodology, that is, performing only statistically relevant QM calculations. [Pg.179]


See other pages where Error estimate solution strategies is mentioned: [Pg.378]    [Pg.192]    [Pg.208]    [Pg.142]    [Pg.135]    [Pg.174]    [Pg.360]    [Pg.129]    [Pg.52]    [Pg.447]    [Pg.323]    [Pg.22]    [Pg.304]    [Pg.195]    [Pg.167]    [Pg.413]    [Pg.228]    [Pg.22]    [Pg.216]    [Pg.88]    [Pg.23]   
See also in sourсe #XX -- [ Pg.168 , Pg.173 , Pg.178 ]

See also in sourсe #XX -- [ Pg.168 , Pg.173 , Pg.178 ]




SEARCH



Error estimate

Error estimating

Error estimation

Estimated error

© 2024 chempedia.info