The reweighted path ensemble.
We introduce a reweighting scheme for the path ensembles in the transition interface sampling framework. The reweighting allows for the analysis of free energy landscapes and committor projections in any collective variable space. We illustrate the reweighting scheme on a two dimensional potential with a nonlinear reaction coordinate and on a more realistic simulation of the Trp-cage folding process. We suggest that the reweighted path ensemble can be used to optimize possible nonlinear reaction coordinates.
Interdisciplinary Centre for Advanced Materials Simulation, Ruhr University Bochum, 44780 Bochum, Germany.
Jutta
J
Rogal
Wolfgang
W
Lechner
Jarek
J
Juraszek
Bernd
B
Ensing
Peter G
PG
Bolhuis
D056004:Molecular Dynamics Simulation; D017711:Nonlinear Dynamics; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013816:Thermodynamics
D011506:Proteins; D012996:Solutions