Discover @freeenergylab Open Source projects

alanlpf (@freeenergylab)

freeenergylab

Stars
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Global Rank 505,517 (Top 18 %)
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Registered about 10 years ago
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Python
25.0 %

Shell
25.0 %

Fortran
25.0 %

Jupyter Notebook
25.0 %
Location 🇨🇳 China
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Fortran
141

Jupyter Notebook
1,760

Shell
8,994

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

gromacs_pca_porcupine

Do PCA analysis using Gromace and display by Porcupine plot