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Kinetic Monte Carlo simulation conformers

What we gained compared to standard MD simulations, is that the extremely long trajectories required until the system hops to a different basin, have been replaced by a transition described by TST and kinetic Monte Carlo. In this way, one is able to sample many more conformations than with an ordinary MD simulation. [Pg.358]

See other pages where Kinetic Monte Carlo simulation conformers is mentioned: [Pg.343]    [Pg.84]    [Pg.200]    [Pg.75]    [Pg.210]    [Pg.204]    [Pg.194]    [Pg.137]    [Pg.215]    [Pg.11]    [Pg.41]    [Pg.231]    [Pg.315]    [Pg.258]    [Pg.396]    [Pg.110]    [Pg.178]    [Pg.198]    [Pg.101]    [Pg.23]    [Pg.195]    [Pg.183]    [Pg.33]    [Pg.178]    [Pg.354]    [Pg.33]    [Pg.370]    [Pg.39]    [Pg.311]    [Pg.1621]    [Pg.151]    [Pg.183]    [Pg.411]    [Pg.204]    [Pg.368]   
See also in sourсe #XX -- [ Pg.183 ]



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