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36 Open 341 Closed
36 Open 341 Closed
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Issues list

extended Lagrangian is not compatible with NAMD's globalMaster MTS
#793 opened Apr 23, 2025 by fhh2626
5
TorchANN is not tested in the CI testing Only affects CI; not listed in outside PRs
#792 opened Apr 22, 2025 by HanatoK
Missing torchANN documentation bug To be used only in issues documentation Only affects manual and other docs
#791 opened Apr 18, 2025 by giacomofiorin
Feature request: A colvar to track the SASA of a group of atoms.
#790 opened Apr 16, 2025 by norman-geist
1
Support of custom allocator for atoms_positions, atoms_total_forces and atoms_new_colvar_forces optimization
#784 opened Mar 23, 2025 by HanatoK
2
> How about skipping calc_force_invgrads after the first step of reinitatoms? Is that possible?
#778 opened Mar 11, 2025 by giacomofiorin
GPUresident is not working with bias-exchange metadynamics due to "run norepeat" in NAMD
#772 opened Feb 25, 2025 by fabsugar
3
issue with pmf printing in bias-exhange metadynamics with NAMD
#771 opened Feb 25, 2025 by fabsugar
2
mwABF initialization error in GROMACS main
#763 opened Jan 28, 2025 by giacomofiorin
1
Documentation bug: replacements for deprecated keywords can be hard to find
#762 opened Jan 17, 2025 by EzryStIago
1
Encode LAMMPS version as a string to use in Colvars doc URLs documentation Only affects manual and other docs
#754 opened Dec 3, 2024 by giacomofiorin
Documentation: update the descriptions of moving frame of reference and enableFitGradients
#748 opened Nov 7, 2024 by HanatoK
Separate computation and update steps into two distinct functions of the module's external API
#747 opened Oct 31, 2024 by giacomofiorin
Use MD engine's default frequency to empty the Colvars traj buffer question
#744 opened Oct 27, 2024 by giacomofiorin
2
Resolve conflicts in extended ebMeta code
#739 opened Oct 24, 2024 by giacomofiorin
@fabsugar
Documentation: specify whether total projected forces are available documentation Only affects manual and other docs important
#723 opened Oct 10, 2024 by jhenin
@jhenin
Feature request: reusable bias
#712 opened Sep 9, 2024 by HanatoK
@giacomofiorin
1
Allowing the script API to return atom IDs even in scalable computations
#703 opened Jul 10, 2024 by giacomofiorin
@giacomofiorin
Intel compiler 2019 fails to calculate the eigenvectors correctly
#695 opened Jun 4, 2024 by HanatoK
5
cv save changes prefix for future output
#683 opened Apr 9, 2024 by jhenin
@jhenin
8
Better error message when trying to load coordinates from missing files
#667 opened Mar 5, 2024 by giacomofiorin
1
@jhenin
3
CTest coverage reporting
#613 opened Oct 24, 2023 by jhenin
1
More flexible control of PBC error handling
#612 opened Oct 24, 2023 by giacomofiorin
Support external path for Colvars when building GROMACS GROMACS
#611 opened Oct 23, 2023 by giacomofiorin
Cache group definitions that come from PDB files
#599 opened Oct 3, 2023 by giacomofiorin
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