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

More memory-related improvements #78

Merged
merged 7 commits into from
Feb 7, 2020
Merged

More memory-related improvements #78

merged 7 commits into from
Feb 7, 2020

Conversation

BvB93
Copy link
Member

@BvB93 BvB93 commented Feb 7, 2020 •
edited
Loading

  • Added the option to calculate inter-ligand non-bonded interactions using truncated distance matrices.
  • MD-slices are now automatically selected, based on array sizes, for the calculation on intra-ligand non-bonded interactions. Identical to Add for-loop if arrays with more than 100 million elements will otherwise be created #77, expect for intra- rather than inter-ligand interactions.
  • Fixed a bug where intra-ligand were computed at half the desired magnitude when atom1 == atom2.

@BvB93 BvB93 added bug Something isn't working enhancement New feature or request labels Feb 7, 2020
@BvB93 BvB93 self-assigned this Feb 7, 2020
@BvB93 BvB93 changed the title Memory error More memory-related improvements Feb 7, 2020
@BvB93 BvB93 merged commit d3b9d9d into master Feb 7, 2020
@BvB93 BvB93 mentioned this pull request Feb 10, 2020
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees

@BvB93 BvB93

Labels
bug Something isn't working enhancement New feature or request
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@BvB93