openff-toolkit: Missing Torsion Parameter For >C-N-N=N-

Description

The torsion parameter for the torsion angle of pattern >C-N-N=N- is missing.

Output

The files are provided in the attachments below.

$python debug.py
Traceback (most recent call last):
  File "debug.py", line 7, in <module>
    forcefield.create_openmm_system(topology)
  File "/home/qyd/codes/anaconda3/envs/openff/lib/python3.7/site-packages/openforcefield/typing/engines/smirnoff/forcefield.py", line 997, in create_openmm_system
    parameter_handler.create_force(system, topology, **kwargs)
  File "/home/qyd/codes/anaconda3/envs/openff/lib/python3.7/site-packages/openforcefield/typing/engines/smirnoff/parameters.py", line 1412, in create_force
    exception_cls=UnassignedProperTorsionParameterException)
  File "/home/qyd/codes/anaconda3/envs/openff/lib/python3.7/site-packages/openforcefield/typing/engines/smirnoff/parameters.py", line 1004, in _check_all_valence_terms_assigned
    raise exception_cls(err_msg)
openforcefield.typing.engines.smirnoff.parameters.UnassignedProperTorsionParameterException: ProperTorsionHandler was not able to find parameters for the following valence terms:
- (6, 8, 10, 11)

Screenshot

Attachments

report_missing_smirks.tar.gz

About this issue

Original URL
State: closed
Created 5 years ago
Comments: 18 (14 by maintainers)

Most upvoted comments

@yudongqiu we COULD do that, but it might pay to have a generic ring bond torsion just in case a related but different case comes up somewhere else.

I’m checking with Chris too; we should be able to get this fixed at the same time as the other issues we’re discussing on Slack.

davidlmobley on Jun 21, 2019

I actually realized that right after I asked – since it’s a ring of course it wouldn’t be scanned.

I’ll work on coming up with a SMIRKS.

davidlmobley on Jun 5, 2019