1.9k citations · 3.3k across the 21 of their papers we have counts for
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cond-mat.stat-mech2018★ 7 cited
Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
Natalie P. Schieber, Michael R. Shirts
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phas…
cs.CE2018★ 16 cited
Adaptive Ensemble Biomolecular Simulations at Scale
Vivek Balasubramanian, Travis Jensen, Matteo Turilli +3
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simula…