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chandkc / X-ESS

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FATAL ERROR: too many torsions (docking) #141

Open MahimaKori opened 9 months ago

MahimaKori commented 9 months ago

Version - PRinS3_V_2_1_0_Ubuntu_2020_64x OS - Linux

Following protein and ligand it is not working in both X-ESS and X-HTVS.

  1. In X-ESS the job is showing 60% completed and receptor.dlg file is showing FATAL ERROR: PDBQT ERROR: too many torsions, maximum number of torsions is 32
  2. In X-HTVS the job didnt run and gave No. of torsions exceed the limit of 32 in log.

Attached is the protein and ligand file (change extension to .pdb) pg.txt esyt.txt

receptor_dlg htvs_error xess_error

chandkc commented 8 months ago 
**Full Rigid:**
$prepare_ligand4.py -l pg_ligand.pdb -o pg_ligand_inactive.pdbqt -Z

**Partial Rigid:** Here two atom numbers corresponds to the bonds b/w them. User needs to mention those bonds which needs constraining.
$prepare_ligand4.py -l pg_ligand.pdb -o pg_ligand_partlyactive.pdbqt -I 37_32_32_29_29_28_28_31_31_36_36_41_12_14_14_16_16_17_17_19_19_21_21_23

[atom indices starts from 0, if the bond is already a rigid bond (like double bond/triple bond) then it will show error during compilation]

@sujitpre