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MunibaFaiza / Free_Energy_Landscape-MD

A Python package to generate free energy landscape (FEL) of molecular dynamics (MD) trajectory obtained from GROMACS. It also extracts the time frames corresponding to the minima regions in the FEL.
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frames for the minima is not generated #3

Closed sherifelsabbagh closed 1 month ago

sherifelsabbagh commented 1 month ago

Hi

I tried your code and it runs fine generating a 3D plot. However, the frames corresponding to the minima are not generated. The command gives and empty list and a text file is not generated. I tried this using my files for a 100 ns simulation and also tried your files. so better adjust the code because the important step which is identifying the minima frames is not working..

MunibaFaiza commented 1 month ago

Read the following article carefully. https://bioinformaticsreview.com/20240228/free_energy_landscape-md-python-package-to-create-free-energy-landscape-using-pca-from-gromacs/

sherifelsabbagh commented 1 month ago

why should I pay 26 dollars to read the article to solve this issue ?

Thanks :)