search

wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
13 stars 4 forks source link

Adapt the data to be pickled for cases with `subsampling_avg = True` #35

Closed wehs7661 closed 9 months ago

wehs7661 commented 9 months ago

In free energy calculations for a REXEE simulation using the current implementation, the preprocessed data pickled do not support recalculations with different subsampling fractions and can therefore fail when subsampling_avg = True. This is because when subsampling_avg=True is set, variables like t_idx_list and g_list are required to calculate the input t and g values for preprocess_data, but these variables are not pickled. While this can be resolved by simply removing the pickled data and rerunning the entire calculation, codes should be modified so that the pickled data can also work with cases with subsampling_avg = True.

wehs7661 commented 9 months ago

The issue has been addressed by PR #36 .