Sometimes it is convenient to read the COLVAR file (Plumed output) using pandas as it can act as a first step for machine learning based data analysis e.g. time-series forecasting, clustering, dimensionality […]
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 […]
