-
Notifications
You must be signed in to change notification settings - Fork 486
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
support generalized force loss (#2690)
Support the loss for generalized forces. Tests and examples have been added. Generalized forces are given by ```math Q_j = \sum_{i=1}^n \mathbf F_i \cdot \frac {\partial \mathbf r_i} {\partial q_j},\quad j=1,\ldots, m. ``` The loss for generalized forces is given by ```math L_Q = \frac{1}{m} \sum_{j=1}^m (Q_j - Q_j^*)^2. ``` In the example, the generalized coordinates $q$ are the restraint coordinates in the enhanced sampling. This PR also improves documentation for other arguments in the loss. --------- Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
- Loading branch information
Showing
8 changed files
with
449 additions
and
13 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Binary file not shown.
Oops, something went wrong.