RAMD 2.1 @ GROMACS 2024.1

Annual update of RAMD into GROMACS 2024.1

RAMD 2.1 @ GROMACS 2023.4

Annual update of RAMD into GROMACS 2023.4

RAMD 2.1 @ GROMACS 2022.6

New features

• #29: New option ramd-connected-ligands
• #30: Synchronized trajectory output
• #24: Annual updates to GROMACS 2021 and 2022
• Set tpx_tag by @mabraham in #36
• CUDA development container

Bugfixes

• #37: The simulation is not terminated after the ligand has exited the binding site using MPI
• #38: The reference atom for periodic boundary conditions will not be considered (bug rejected)

Updates

• GROMACS update to version 2022.6

New Contributors

• @mabraham made their first contribution in #36

Full Changelog: gromacs-2020.5-ramd-2.0...gromacs-2022.6-ramd-2.1

Second release candidate RAMD 2.1

Bugfixes

• #37: The simulation is not terminated after the ligand has exited the binding site using MPI
• #38: The reference atom for periodic boundary conditions will not be considered (bug rejected)

Updates

• GROMACS update to version 2022.6

Release candidate RAMD 2.1

New features

• #29: New option ramd-connected-ligands
• #30: Synchronized trajectory output
• #24: Annual updates to GROMACS 2021 and 2022
• CUDA development container

Full Changelog: https://github.com/HITS-MCM/gromacs-ramd/commits/gromacs-2022.5-ramd-2.1-rc1

Major release of RAMD 2.0

Attention: The mdp parameters has changed. Please see #15

New features

• #12: Use gromacs stop condition after max distance is reached
• #14: Use ForceProvider interface to apply RAMD forces
• #15: Manage multiple binding sites
• #16: Treatment of pbc reference atoms

Bugfixes

• #13: Line with number of steps is not printed after simulation stop
• #18: Wrong ligand-receptor distance using PBC
• #20: Indexing error in apply_external_pull_coord_force

Second release candidate of RAMD 2.0

Important bugfixes

• #18: Wrong ligand-receptor distance using PBC
• #20: Indexing error in apply_external_pull_coord_force

Release candidate of RAMD 2.0

Attention: The mdp parameters has changed. Please see #15

New features

• #12: Use gromacs stop condition after max distance is reached
• #14: Use ForceProvider interface to apply RAMD forces
• #15: Manage multiple binding sites
• #16: Treatment of pbc reference atoms

Bugfixes

• #13: Line with number of steps is not printed after simulation stop

Minor release 1.1

New features

• #10: The receptor-ligand COM distance is now written into a xvg file, if the '-ramd' option is used. The old verbose output is available using the '-debug' option.
• Many code cleanings in connection with the merge request.

Bugfixes

• #11: Fix wrong pull direction using MPI
• #9: Fix empty pullx file

Release candidate of RAMD 1.1

New features

• #10: The receptor-ligand COM distance is now written into a xvg file, if the '-ramd' option is used. The old verbose output is available using the '-debug' option.
• Many code cleanings in connection with the merge request.

Bugfixes

• #11: Fix wrong pull direction using MPI
• #9: Fix empty pullx file