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

Fixed deltaF bug #156

Merged
merged 1 commit into from
Oct 2, 2024
Merged

Fixed deltaF bug #156

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
2 changes: 1 addition & 1 deletion mlcolvar/core/loss/committor_loss.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -157,7 +157,7 @@ def committor_loss(x: torch.Tensor,
if delta_f < 0: # B higher in energy --> A-B < 0
w[mask_B] = w[mask_B] * torch.exp(delta_f.to(device))
elif delta_f > 0: # A higher in energy --> A-B > 0
w[mask_A] = w[mask_A] * torch.exp(delta_f.to(device))
w[mask_A] = w[mask_A] * torch.exp(-delta_f.to(device))

###### VARIATIONAL PRINICIPLE LOSS ######
# Each loss contribution is scaled by the number of samples
Expand Down
Loading