mirror of
https://github.com/OpenFreeEnergy/openfe.git
synced 2026-06-04 14:14:22 +08:00
66d14f61bc
Add an Absolute Binding Free Energy Protocol to openfe. Key features & limitations: * Automatic Boresch restraint assignment. * Does not handle net charge corrections yet. --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: hannahbaumann <hbaumann@uci.edu> Co-authored-by: Hannah Baumann <43765638+hannahbaumann@users.noreply.github.com>
7 lines
154 B
Plaintext
7 lines
154 B
Plaintext
{
|
|
"path": "../ExampleNotebooks/abfe_tutorial/abfe_tutorial.ipynb",
|
|
"extra-media": [
|
|
"../ExampleNotebooks/abfe_tutorial/abfe-cycle.png"
|
|
]
|
|
}
|