This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
I just added an option (with default option of True) to concatenate the trajectory with s=1 only.
This allows to save space by not concatenating all other trajectories which are usually not analyzed in as much detail.
Currently the option is not accessible to users directly (i.e. one has to change the default option in the function definition in reeds/function_libs/file_management/file_management.py)
TO - DO
[ ] Make an option to allow this option to be on only for designated steps. (This currently leads to a problem for the first step of the pipeline when the option is set to true.)
Description
I just added an option (with default option of True) to concatenate the trajectory with s=1 only. This allows to save space by not concatenating all other trajectories which are usually not analyzed in as much detail.
Currently the option is not accessible to users directly (i.e. one has to change the default option in the function definition in
reeds/function_libs/file_management/file_management.py
)TO - DO
Status