Recent Releases of gromacs-ramd
gromacs-ramd - RAMD 2.1 @ GROMACS 2024.1
Annual update of RAMD into GROMACS 2024.1
- C++
Published by BerndDoser about 2 years ago
gromacs-ramd - RAMD 2.1 @ GROMACS 2023.4
Annual update of RAMD into GROMACS 2023.4
- C++
Published by BerndDoser about 2 years ago
gromacs-ramd - 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 https://github.com/HITS-MCM/gromacs-ramd/pull/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 https://github.com/HITS-MCM/gromacs-ramd/pull/36
Full Changelog: https://github.com/HITS-MCM/gromacs-ramd/compare/gromacs-2020.5-ramd-2.0...gromacs-2022.6-ramd-2.1
- C++
Published by BerndDoser about 2 years ago
gromacs-ramd - 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
- C++
Published by BerndDoser over 2 years ago
gromacs-ramd - 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
- C++
Published by BerndDoser about 3 years ago
gromacs-ramd - 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 applyexternalpullcoordforce
- C++
Published by BerndDoser about 5 years ago
gromacs-ramd - Second release candidate of RAMD 2.0
Important bugfixes
- #18: Wrong ligand-receptor distance using PBC
- #20: Indexing error in applyexternalpullcoordforce
- C++
Published by BerndDoser over 5 years ago
gromacs-ramd - 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
- C++
Published by BerndDoser over 5 years ago
gromacs-ramd - 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
- C++
Published by BerndDoser over 5 years ago
gromacs-ramd - 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
- C++
Published by BerndDoser over 5 years ago