freeenergylab/gromacs_pca_porcupine

This repository has been archived on 06/May/2024
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Created 11 months ago
Updated 11 months ago

freeenergylab/gromacs_pca_porcupine

freeenergylab

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Do PCA analysis using Gromace and display by Porcupine plot

amber_tutorials

Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.

Jupyter Notebook

mbar_wham

Multistate Bennett Acceptance Ratio & Weighted Histogram Analysis Method

articlesWeChat

This repo is used to hold some public files and scripts on WeChat articles

matplotlib-visualizations

https://www.machinelearningplus.com/plots/top-50-matplotlib-visualizations-the-master-plots-python/

free_energy_papers

To summarize the key points in papers about (alchemical) free energy simulations and calculations