glide_ensemble_merge Command Help

Command: $SCHRODINGER/utilities/glide_ensemble_merge

Usage: glide_ensemble_merge [options] input.mae:offset1:marker1 input2.mae:offset2:marker2 [input3.mae:offset3:marker3 ...]

Optional energy offsets (if specified) are added to the GlideScore of the
ligands before merging the files to account for receptor strain or other
differences in the receptors.

By default, receptors will be merged into <jobname>_receptors.maegz and ligand
poses will be merged into <jobname>-poses.maegz file.

The -epv option will merge receptors and poses into a single EPV file
The -pv option will merge first receptor and all poses into a single PV file

The -osd option will output poses to <jobname>-poses.sdf or <jobname>_pv.sdf

Optional receptor markers are put into the "ensemble_receptor" property for
each structure coming from that file.

Please run with -h option for details.

Options:
  -v, -version          Show the program's version and exit.
  -h, -help             Show this help message and exit.
  -n NREPORT, --nreport=NREPORT
                        Maximum number of poses to save (default: no limit)
  -j JOBNAME, --jobname=JOBNAME
                        Jobname (default 'glide_ensemble_merge')
  -m MAX_PER_LIG, --max_per_lig=MAX_PER_LIG
                        Maximum poses to write per output compound (default
                        1). Specify 0 (zero) to save all poses.
  -f SORT_FIELD, --field=SORT_FIELD
                        Field by which poses in the input files are sorted
                        (default r_i_docking_score)
  -u UNIQUE_FIELD, --unique_field=UNIQUE_FIELD
                        Field by which unique compounds are identified
                        (default s_m_title)
  -e, -epv              Enable display of poses from ensemble docking
  -pv                   Write first receptor and all poses to a PV file
  -JOBID                Run under job control
  -osd                  Write poses in SD format