Comments (2)
lohedges
commented on August 26, 2024
Could you try again using the latest version of the devel branch, or feature-align. Your version number (+346) is massively out of date (latest is +385) so doesn't contain any of the bug fixes and additional features that were added during my last visit to Edinburgh. Note that you'll also need to use the feature-mapping branch of Sire for all functionality to work properly.
If you run into the same problems, let me know and I'll look into things then. The latest version of BioSimSpace should give more detailed insight on the parameterisation failures.
Cheers.
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JenkeScheen
commented on August 26, 2024
I'm on the right branch now, but there seems to be an issue with loading Sire which prevents importing BSS. Will get back to you after that has been resolved.
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Related Issues (20)
- Storage quota exceeded on the Anaconda cloud HOT 1
- HILLS file not updating during restarting simulation HOT 4
- Is it possible to add ions to an already solvated system, without adding any more water molecules? HOT 4
- Problem when converting Gro/Top to Rst7 HOT 12
- Making HMR work with dummies HOT 11
- Make _removeDummies() recognise dummy bonds HOT 10
- Would it be possible to include HiMap as an alternative to LoMap in the generateNetwork method? HOT 2
- Unable to import BioSimSpace after mamba installation HOT 12
- BioSimSpace.Align.viewMapping: py3Dmol.view not rendering in Jupyter Notebook HOT 11
- `_toRegularMolecule` failing with `convert_amber_dummies=True` HOT 15
- Absolute Binding Free Energy Calculations with GROMACS HOT 7
- Pickling a parametrised molecule from an SDF file with GAFF2 HOT 4
- Are atomtypes meant to be updated when using repartitionHydrogenMass? HOT 16
- [BUG] OSError "It looks like you failed to include a topology file." when reading SDF which doesn't contain redundant bond order information HOT 10
- [BUG] Cannot import BioSimSpace after installation of biosimspace 2023.1.2 using mamba HOT 3
- AnalysisError: SOMD free-energy analysis failed! HOT 5
- [BUG] HOT 10
- Reporting a vulnerability
- [BUG] Water molecule coordinates are setting to (0,0,0) HOT 4
- Issue in reproducing the funnel methadynamics tutorial HOT 2
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