paperfetcher
Python package to automate handsearching and citation chasing for systematic reviews by retrieving bulk bibliographic metadata from various databases.
paperfetcher-web-app
Streamlit web-app to automate handsearching and citation chasing for systematic reviews.
WHAM
Python package to construct free energy profiles from multiple biased simulation trajectories using log-likelihood maximization.
INDUSAnalysis
Python package to analyze molecular simulation data generated using GROMACS-INDUS.
pyves
Python package to perform variationally enhanced sampling in OpenMM using PyTorch and OpenMM-torch for computing analytical and neural network bias potentials and collective variables.
stringmethod
Python implementation of the string method to compute the minimum energy path between two points in an energy landscape.