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Pull requests: Colvars/colvars

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Pull requests list

[RFC] Calculate atom groups on GPU
#826 opened Aug 6, 2025 by HanatoK Loading…
5
Colvars moving harmonic walls
#825 opened Aug 6, 2025 by OmriShf Loading…
fix: fix a potential issue of "fit gradients" for non-scalar components with only centering but not rotating
#824 opened Jul 31, 2025 by HanatoK Loading…
3
Loop over replicas when computing well-tempered metadynamics scaling factor bugfix To be used only in PRs
#820 opened Jul 10, 2025 by giacomofiorin Loading…
1
6
Auto-update Dashboard from repo
#805 opened May 23, 2025 by jhenin • Draft
3 of 7 tasks
Separate NAMD GlobalMaster and colvarproxy_namd classes
#803 opened May 12, 2025 by giacomofiorin • Draft
11
Support dynamic communication of atom buffers
#789 opened Apr 15, 2025 by giacomofiorin • Draft
17
Support full initialization of volumetric maps within Colvars NAMD VMD
#737 opened Oct 23, 2024 by giacomofiorin • Draft
@giacomofiorin
4
Bias-exchange metadynamics implementation NAMD script_API Control Colvars from scripts
#734 opened Oct 18, 2024 by giacomofiorin • Draft
[RFC] Work towards reusable CVCs
#700 opened Jun 29, 2024 by HanatoK • Draft
1 task done
39
Create abf::setup_output() for consistency
#687 opened Apr 12, 2024 by jhenin • Draft
1
Allow reusing computation and data between CVC objects optimization
#644 opened Dec 19, 2023 by giacomofiorin • Draft
1 of 3 tasks
15
Enable CTest on Windows builds
#533 opened May 3, 2023 by giacomofiorin • Draft
Implement reflecting boundary conditions for metadynamics bias
#525 opened Apr 17, 2023 by fabsugar • Draft
5
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