1.1k citations · 1.8k across the 16 of their papers we have counts for
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physics.comp-ph2017★ 5 cited
How to Differentiate Collective Variables in Free Energy Codes: Computer-Algebra Code Generation and Automatic Differentiation
Toni Giorgino
The proper choice of collective variables (CVs) is central to biased-sampling free energy reconstruction methods in molecular dynamics simulations. The PLUMED 2 library, for instan…
physics.comp-ph2017★ 41 cited
METAGUI 3: a graphical user interface for choosing the collective variables in molecular dynamics simulations
Toni Giorgino, Alessandro Laio, Alex Rodriguez
Molecular dynamics (MD) simulations allow the exploration of the phase space of biopolymers through the integration of equations of motion of their constituent atoms. The analysis…