In my last post I described how to check convergence of metadynamics simulation. However, the 1D free energy surface showed … More
Tag: 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 … More
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 … More
