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Adiabatic minimization procedure

The adiabatic QM/MM separation of the nuclear motions may be very useful since it reduces the molecular dynamics (MD) (or energy minimization) procedure to only the QM region, provided the APE of the latter is calculated including the interaction with the MM region via terms of the type (26). [Pg.86]

See other pages where Adiabatic minimization procedure is mentioned: [Pg.121]    [Pg.121]    [Pg.191]    [Pg.194]    [Pg.161]    [Pg.104]    [Pg.121]    [Pg.188]    [Pg.111]    [Pg.384]    [Pg.80]    [Pg.186]    [Pg.431]    [Pg.55]    [Pg.30]    [Pg.268]    [Pg.624]    [Pg.79]    [Pg.408]    [Pg.2120]    [Pg.46]    [Pg.119]    [Pg.334]    [Pg.210]    [Pg.236]    [Pg.2106]    [Pg.456]    [Pg.80]    [Pg.6554]    [Pg.303]    [Pg.150]    [Pg.856]   
See also in sourсe #XX -- [ Pg.121 ]



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Minimization procedure

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