Ensemble listsΒΆ

MMMx represents ensemble structures by sets of weighted conformers. The standard format is an ensemble list with extension .ens.

The file starts with a comment line (initiated by a % character) the reports the name and the date and time of generation. This is followed by C lines (C is the number of conformers in the ensemble) that each contain a PDB file name and a weight. The weights are considered as populations and thus add up to unity. Ensembles can be archived, by generating a ZIP file that contains the ensemble list as well as the individual PDB files of the conformers (see archive keyword in EnsembleAnalysis.