rinikerlab / reeds

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.
https://rinikerlab.github.io/reeds/
MIT License
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Add an option to only concatenate the trajectory with s = 1 #77

Closed candidechamp closed 2 years ago

candidechamp commented 2 years ago

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

candidechamp commented 2 years ago

Wrote the code better in a different branch.