Skip to content

clarify fractional bondorder method support #43

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

Open
mikemhenry wants to merge 1 commit into
base: main
Choose a base branch
from
Open

clarify fractional bondorder method support #43

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
4 changes: 2 additions & 2 deletions docs/standards/smirnoff.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -450,7 +450,7 @@ can be replaced by a single parameter line by first invoking the `fractional_bon
```
This allows specification of force constants and lengths for bond orders 1 and 2, and then interpolation between those based on the partial bond order.

* `fractional_bondorder_method` defaults to `AM1-Wiberg`.
* `fractional_bondorder_method` defaults to `AM1-Wiberg`, which is the only supported scheme for now.
* `fractional_bondorder_interpolation` defaults to `linear`, which is the only supported scheme for now.

| Bonds section tag version | Tag attributes and default values | Required parameter attributes | Optional parameter attributes |
Expand Down Expand Up @@ -548,7 +548,7 @@ A fractional bond order of .9 would yield an interpolated `k#` value determined

Some key usage points:

* `fractional_bondorder_method` defaults to `AM1-Wiberg`.
* `fractional_bondorder_method` defaults to `AM1-Wiberg`, which is the only supported scheme for now.
* `fractional_bondorder_interpolation` defaults to `linear`, which is the only supported scheme for now.

| ProperTorsions section tag version | Tag attributes and default values | Required parameter attributes | Optional parameter attributes |
Expand Down