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Force field problems (Read 1347 times)
Gerrit-Jan Linker
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Force field problems
27.05.10 at 08:41:51
 
Force field problems
 
  • Very small (free) energy differences (kbT = 2.5 kJ/mol) resulting from summation over very many contributions.
     
  • Accounting for entropic effects
    Not only the energy minima are of importance but the whole range of energies E(x) where x is the reaction coordinate, with values of the order of kbT.
     
  • Size problem
    The larger the system the more accurate the individual energy contributions. This must reach the same overall accuracy.
     
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Gerrit-Jan Linker
Linker IT Software
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