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[BUG] Incorrect charges from Sire to RDKit conversion

#350

· tom-potter-cresset opened

on Sep 2, 2025

[BUG] Can't build against CUDA 12.9 due to removal of libnvToolsExt.so

#345

· lohedges opened

on Aug 11, 2025

[BUG] Sire build environment cannot be solved when using setup.py

#339

· lohedges opened

on Jul 24, 2025

Positional restraints error in runFreeNrg: property format mismatch between setupPositionalRestraints and atomNumVectorListToProperty

#328

· Roy-Haolin-Du opened

on Jul 7, 2025

Option to create an OpenMM system rather than context

#315

· lohedges opened

on May 27, 2025

[BUG] Sire selection allows out-of-bounds indexing of molecules

#286

· lohedges opened

on Feb 10, 2025

[BUG] Windows CI build is failing

#268

· lohedges opened

on Dec 16, 2024

debug mode for alchemical trajectory analyses

#231

· jmichel80 opened

on Sep 13, 2024

[BUG] Trajectories are not properly stored after <code>mols.delete_all_frames()</code> is called.

#218

· mb2055 opened

on Jul 25, 2024

[BUG] SOMD "charge difference" option only works from the command-line

#212

· lohedges opened

on Jul 24, 2024

Add trajectory sorting function

#191

· chryswoods opened

on Apr 27, 2024

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Add support for reading Gromacs FEP topology files

#169

· chryswoods opened

on Feb 23, 2024

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