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When generating the parameters for plitidepsin (a quite large macrocycle) the resulting template causes PELE to get stuck in an infinite loop generating the sparse atoms. Generating the template with PlopRotTemp does not cause the same issue. I attached the ligand pdb, and the generated templates.
I found some additional information that I think is related to this bug. Peleffy seems to have problems parsing the topology of the ligand. For example there are dihedrals that contain two times the same atom, e.g.
When generating the parameters for plitidepsin (a quite large macrocycle) the resulting template causes PELE to get stuck in an infinite loop generating the sparse atoms. Generating the template with PlopRotTemp does not cause the same issue. I attached the ligand pdb, and the generated templates.
plitidepsin_data.zip
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