Closed wehs7661 closed 6 months ago
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This PR includes the following work:
cluster_traj
to allow the clustering analysis to be performed for the entire trajectory instead of only for fully coupled configurations. We also modified the function so that when the alchemical sampling is poor, clustering analysis is deactivated and the code can normally exit (instead of erroring out due to a GROMACS error, which can be less clear).analyze_REXEE.py
to additionally picklet_idx_list
andg_list
afterpreprocess_data
is successfully executed. This allows free energy calculations to be carried out given a pickle file even whensubsampling_avg=True
, essentially addressing issue #35 .