List of output files

The preamble of the e-LBOW output files is determined by the arguements to the builder. The default preamble is elbow.LIG.001 with the numbering of the file incremented for each run. The --overwrite option removes the numbering and overwrites files.

A list of the output files:

* "elbow.LIG.pdb" - final geometry file

* "elbow.LIG.cif" - final restraints file

* "elbow.LIG.pre_opt.pdb" - geometry of molecule prior to AM1 optimisation

* "elbow.LIG.elbow_opt.xyz" - geometry at each step of the AM1 optimisation

* "elbow.LIG.bonding.py" - python script to modify the bonding. See "--bonding".

* "elbow.LIG.pickle" - serialisation of the molecule object

* "elbow.LIG.options.pickle" - serialisation of the options use to run e-LBOW

* "elbow.LIG.xyz" - final geometry when "--xyz" used  

* "elbow.LIG.pre_opt.xyz" - geometry prior to AM1 optimisation when "--xyz" used