Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Make torsions next to nitro groups consistent #77

Open
bannanc opened this issue Jun 14, 2018 · 0 comments
Open

Make torsions next to nitro groups consistent #77

bannanc opened this issue Jun 14, 2018 · 0 comments

Comments

@bannanc
Copy link
Collaborator

bannanc commented Jun 14, 2018

When typing emolecules, I came across this anomaly.

Only one torsion in this nitro group next two an N-N bond was missing which means we have a torsion for the [#8-1:1]-[#7+1:2]-[#7:3]-[#6:4] part, but not the double bonded part. SMIRNOFF shouldn't treat the two O~N bonds differently so we need to investigate why they're being treated asymmetrically.

image
@bannanc bannanc mentioned this issue Jun 14, 2018
Open
@bannanc bannanc changed the title In consistent nitro torsions Make torsions next to nitro groups consistent Jun 14, 2018
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@bannanc