The postmetad from apallath

Highlights

Repository	Description	Stats
WHAM	Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.
postmetad	Python package for post-processing PLUMED metadynamics and OPES simulations.
stringmethod	Python implementation of the string method to compute the minimum energy path between two points on any 2-dimensional energy landscape.
pyves	Python package to perform variationally enhanced sampling for single-particle langevin dynamics with neural network bias potentials and path collective variables, using OpenMM + PyTorch.
INDUSAnalysis	Python package to analyze molecular simulation data generated using GROMACS-INDUS.
bootstrapping_tutorial	Jupyter notebook tutorial on bootstrapping (and other related methods) for resampling and calculating uncertainties from correlated timeseries data.
gcmc	C++ code for Markov Chain Monte Carlo simulations in the grand canonical ensemble.

Repository	Description	Stats
paperfetcher	Python package to automate handsearching and citation searching for systematic reviews.
paperfetcher-web-app	Streamlit web-app for paperfetcher.
paperfetcheR-Notebooks	R-Notebooks demonstrating how to use paperfetcher in R.
paperfetcheR-starter	R scripts to help you quickly get started with handsearching and citation searching using paperfetcher.

Repository	Description	Stats
gemini_penn	Unofficial fork of the Gemini beamerposter theme with the University of Pennsylvania logo, colors, and fonts.
GameOfLife	Conway's Game of Life on a rectangular 2D grid with OpenMP parallelization.
multiagent_timetable_scheduling	Netlogo implementation of a multi-agent based algorithm for solving a simplified version of the University Timetabling Problem, using Simulated Annealing.
keras_sklearn_models	tf2/keras deep learning models on image data and sklearn machine learning models on tabular data.
torch_models	Deep learning models in PyTorch.