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Changes between Version 1 and Version 2 of Ticket #19151, comment 2
- Timestamp:
- Nov 13, 2025, 5:12:13 PM (3 weeks ago)
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Ticket #19151, comment 2
v1 v2 1 User deleted the heme but not the iron. This led to OpenMM raising an error since the singleton iron matches multiple templates. Since there is no way to tell !ForceField how to disambiguate templates (only !ForceField.createSystem() has provision for that), I'm stuck. Have complained on the [https://github.com/openmm/openmm/issues/5076OpenMM GitHub]1 User deleted the heme but not the iron. This led to OpenMM raising an error since the singleton iron matches multiple templates. Since there is no way to tell !ForceField how to disambiguate templates (only !ForceField.createSystem() has provision for that), I'm stuck. Have [https://github.com/openmm/openmm/issues/5076 complained on the OpenMM GitHub]
