Application of the Adaptive Multilevel Splitting Method in Molecular Dynamics

Laura Silva Lopes
École Nationale des Ponts-et-Chaussées (ENPC)

In this talk I will present the AMS method and its application to the isomerization of the alanine di-peptide in vacuum (Ceq?Cax transition). I will show a numerical illustration of the consistency and the unbiasedness character of the AMS method as well as bring a detail discussion of its properties. I will also show how to obtain the transition time using the probability of transition obtained with AMS.

Back to Complex High-Dimensional Energy Landscapes