这是本文档旧的修订版!
k的值是基于反应次数除以反应物分子个数,因此没有单位。 They're based on the frequency of observed reactions per MD step, divided by the product of counts of reactant molecules present in the simulation box.
To get the usual units, they need to be divided by the MD timestep and multiplied by the molar volume (or divided by the concentration of reactants) to the appropriate power (according to the stoichiometry / order of the reaction).