Ensemble-Based Convergence Analysis of Biomolecular Trajectories
نویسندگان
چکیده
منابع مشابه
Ensemble-based convergence analysis of biomolecular trajectories.
Assessing the convergence of a biomolecular simulation is an essential part of any careful computational investigation, because many fundamental aspects of molecular behavior depend on the relative populations of different conformers. Here we present a physically intuitive method to self-consistently assess the convergence of trajectories generated by molecular dynamics and related methods. Our...
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ژورنال
عنوان ژورنال: Biophysical Journal
سال: 2006
ISSN: 0006-3495
DOI: 10.1529/biophysj.106.082941