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0_cal_params.py

0_cal_params.py

 
 

1_build_and_project_tica.py

1_build_and_project_tica.py

 
 

2_extract_frames_from_tica_land.py

2_extract_frames_from_tica_land.py

 
 

3_check_selected_trajs.py

3_check_selected_trajs.py

 
 

4_msm_microstates.py

4_msm_microstates.py

 
 

5_extract_random_frames_from_microstates.py

5_extract_random_frames_from_microstates.py

 
 

6_plot_tICA_eigenvectors_eigenvalues.py

6_plot_tICA_eigenvectors_eigenvalues.py

 
 

7_project_tica_1_5.py

7_project_tica_1_5.py

 
 

README.md

README.md

 
 

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Scripts for analysing HPC simulations

Some python scripts for building and analyzing MSMs (Markov State Models) from moldecular dynamics simulations generated by high-performance computing (HPC) clusters.

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Python scripts for analyzing HPC data

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