Run

The following steps show roughly how to refine models (either top models from global fitting or locally optimize rigid bodies in general).

1. I you haven’t yet, activate your modelling virtual environment before using the Assembline software by

   source activate Assembline
   

   or depending on your computer setup:

   conda activate Assembline
   

2. Enter the main project directory (e.g. IR_asymmetric_unit_refinement) and create params.py and config.json files according to Assembline manual. While in the main project directory run the following

   assembline.py --traj --models -o out --multi --start_idx 0 --njobs 500 config.json params.py
   

Note

In order to set up and run refinement for multiple models then instruct the Elongator manual and Assembline manual.