143 citations · 195 across the 3 of their papers we have counts for
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cond-mat.stat-mech2017★ 143 cited
A variational conformational dynamics approach to the selection of collective variables in metadynamics
James McCarty, Michele Parrinello
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for stud…
cond-mat.stat-mech2015★ 52 cited
Variationally Optimized Free Energy Flooding for Rate Calculation
James McCarty, Omar Valsson, Pratyush Tiwary +1
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Vals…