Nonparametric variational optimization of reaction coordinates

HIGHLIGHTS

• who: Polina V. Banushkina and colleagues from the Astbury Center forUniversity of Leeds , JT, United Kingdom have published the Article: Nonparametric variational optimization of reaction coordinates, in the Journal: (JOURNAL) of 11/Nov/2015
• what: The authors propose another solution to this problem. Namely, given a long equilibrium ⃗ multidimensional trajectory X(k∆t) and two boundary states A and B, the authors determine the value of pfold for every snapshot ⃗ of the trajectory, i.e., R(k∆t)=pfold( X(k∆t)). Though the difference between the first and the last profiles as well as . . .
  

   

  

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