A self-adaptive tube restraint for free-energy calculations along path collective variables
Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so that sampling embraces a tube centered on the reference path. However, a conventional fixed half-harmonic wall demands an a...
Christophe J. Chipot, Radu Talmazan, Chenyu Tang et al.
· AIP Publishing · 0 citations