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

fix: use fit gradients for default #137

Merged
merged 1 commit into from
Oct 18, 2024
Merged

fix: use fit gradients for default #137

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: 0 additions & 4 deletions BFEE2/templates_namd/configTemplate.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -566,7 +566,6 @@ def cvEulerAngleTemplate(
indexGroup ligand \n\
centerReference on \n\
rotateReference on \n\
enableFitGradients no \n\
fittingGroup {{ \n\
indexGroup protein \n\
}} \n\
Expand Down Expand Up @@ -637,7 +636,6 @@ def cvPolarAngleTemplate(
indexGroup reference \n\
centerReference on \n\
rotateReference on \n\
enableFitGradients no \n\
fittingGroup {{ \n\
indexGroup protein \n\
}} \n\
Expand All @@ -647,7 +645,6 @@ def cvPolarAngleTemplate(
indexGroup ligand \n\
centerReference on \n\
rotateReference on \n\
enableFitGradients no \n\
fittingGroup {{ \n\
indexGroup protein \n\
}} \n\
Expand Down Expand Up @@ -707,7 +704,6 @@ def newCvEulerAngleTemplate(
centerReference on \n\
rotateReference on \n\
centerToOrigin on \n\
enableFitGradients on \n\
fittingGroup {{ \n\
indexGroup protein \n\
}} \n\
Expand Down