In my last post I described how to check convergence of metadynamics simulation. However, the 1D free energy surface showed in the previous post is not reweighted and corrected properly because I […]
Reweighting Metadynamics
Convergence of Metadynamics simulation
Convergence of metadynamics or any enhanced sampling calculations plays an important role in deciding how much you can trust the outcomes from metadynamics simulations. here is a step by step tutorial and […]
tICA Metadynamics
Time-lagged independent component analysis is a dimensionality reduction technique which transforms a high dimensional dataset to lower dimensional co-ordinates. It’s philosophy is kind of similar to PCA (principal component analysis). For more […]
