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5.2

6.0

6.0.1

6.1

6.2

6.2beta1

6.2rc1

6.2rc2

6.3

6.3.1

6.3beta1

7.0.1

7.0beta1

7.0rc1

7.1

7.1.1

7.1rc1

7.2.0

7.2.1

7.2.2

7.2rc1

7.2rc2

7.3.0

7.3.1

7.4.0

7.4.1

7.4.1rc1

7.4.2

7.5.0

7.5.1

7.6.0

7.6.0beta

7.6.0rc1

7.7.0

7.7.0beta

8.0.0

8.0.0beta

8.0.0rc1

8.1.0

8.1.0beta

8.1.1

8.1.2

8.2.0

8.2.0beta

8.3.0

8.3.1

8.4.0

8.5.0

8.5.1

Mono Color

• 5ae1e72a65 deep copy bonds (#5307) master Vyom Patel 2026-06-02 13:48:45 -04:00
• 335e6865f3 Fix AmoebaMultipoleForce::ForceInfo particle groups used for molecule detection and atom reordering (#5302) cmd23333 2026-06-02 02:49:16 +08:00
• 06d8d51329 Amortize PME atom-grid re-sort for large systems (#5305) Mateus R 2026-05-29 20:52:44 -04:00
• 2ffa7cd36e Minor cleanup to PythonForce (#5304) Peter Eastman 2026-05-29 17:49:33 -07:00
• 35d4ce904f Handle hipErrorFileNotFound gracefully in ROCm 7 (#5303) Tom Benson 2026-05-29 13:43:07 -04:00
• 36a30cbca5 Changes for 8.5.2 (#5297) 8.5_branch Peter Eastman 2026-05-28 11:12:52 -07:00
• fc21fd1923 Compile correctly under newer C++ standards (#5296) Peter Eastman 2026-05-27 11:01:05 -07:00
• c6f9fab280 More barostats support scaling particles independently (#5278) Peter Eastman 2026-05-26 07:37:26 -07:00
• f99249f5c3 docs: document atom-to-particle index correspondence (#5289) Sai Asish Y 2026-05-19 08:55:10 -07:00
• 58749d9d84 Try to get docs build working (#5282) Peter Eastman 2026-05-07 18:02:55 -07:00
• aa8ec1a8e9 SimulatedTempering uses ExpandedEnsembleSampler (#5281) Peter Eastman 2026-05-07 11:30:27 -07:00
• ce9fcace1c Created ExpandedEnsembleSampler (#5265) Peter Eastman 2026-05-05 12:18:10 -07:00
• 14f8b06118 Make sure contexts are deselected before evaluation (#5279) Evan Pretti 2026-05-04 16:26:18 -07:00
• 0aee805025 Avoid host wait for PME post-computation synchronization (#5271) one 2026-04-30 03:25:58 +08:00
• 46376ea3e4 Created ReplicaExchangeReporter (#5261) Peter Eastman 2026-04-17 15:29:39 -07:00
• efd891695c Created ReplicaExchangeSampler (#5257) Peter Eastman 2026-04-10 07:58:58 -07:00
• 64254c09da Retry error when checking for broken links (#5258) Peter Eastman 2026-04-07 08:31:12 -07:00
• 9aae4bb35c PythonForce can be restricted to a subset of particles (#5246) Peter Eastman 2026-04-06 14:11:45 -07:00
• 6717a85cc4 Reduced memory used by SerializationNode (#5249) Peter Eastman 2026-04-06 14:10:16 -07:00
• f7fa0c27c1 Update version number to 8.5.1 (#5254) 8.5.1 Peter Eastman 2026-04-03 09:13:17 -07:00
• 337418fd00 Merge fixes for 8.5.1 (#5253) Peter Eastman 2026-04-02 17:10:14 -07:00
• 1f2203f60b Fixed pressure calculation in MOnteCarloFlexibleBarostat (#5251) Peter Eastman 2026-04-02 15:03:25 -07:00
• 9f17d0f884 Infrastructure for multistate sampling (#5231) Peter Eastman 2026-04-02 10:45:18 -07:00
• e4728a2160 atomFlags switched to unordered_map for performance (#5247) ramdoys 2026-03-31 19:46:07 -04:00
• 5d8d5874b9 Avoid multiple forces running on the worker thread at once (#5243) Peter Eastman 2026-03-30 08:17:46 -07:00
• 1c528ca842 Take line search energy difference on CPU before reducing precision (#5242) Evan Pretti 2026-03-27 09:08:24 -07:00
• 26df7a8725 Cache coefficients for long range correction (#5239) Peter Eastman 2026-03-27 08:54:42 -07:00
• 13c568d08d Fix leaked variable causing spurious template constraint assignment (#5236) Jeff Wagner 2026-03-26 08:49:35 -07:00
• b55e60882d Update installation instructions (#5227) 8.5.0 Peter Eastman 2026-03-12 10:38:09 -07:00
• 068495f370 Fix for compilation error on some AMD GPUs (#5224) Peter Eastman 2026-03-04 22:00:41 -08:00
• 3e8a62ba3f Fixed bug in selecting HIS variant (#5221) Peter Eastman 2026-02-26 14:46:55 -08:00
• a157923823 Improved documentation on CMMotionRemover (#5219) Peter Eastman 2026-02-24 09:14:45 -08:00
• 2c287f10fa Fixed issue that caused inefficient sorting when a block contained only one atom (#5215) Peter Eastman 2026-02-19 09:00:55 -08:00
• acf36fd6e3 Added two more synonyms for HOH (#5213) Peter Eastman 2026-02-17 15:23:16 -08:00
• bc6fe72928 Update patch documentation (#5208) Yulian Manchev 2026-02-16 18:36:16 +00:00
• 10b23bf067 Specify extras_require on all platforms (#5207) Peter Eastman 2026-02-11 07:29:28 -08:00
• 017fca836b Update version number to 8.5 (#5210) Peter Eastman 2026-02-10 13:46:11 -08:00
• 122dbde222 Avoid error in updateParametersInContext() when there are no exceptions (#5209) Peter Eastman 2026-02-10 12:42:22 -08:00
• 4ab645ea69 GPU implementation of L-BFGS (#5198) Evan Pretti 2026-02-10 09:22:10 -08:00
• 834b1294a9 Residue templates can specify constraints (#5197) Peter Eastman 2026-02-09 13:29:40 -08:00
• add95438df API for querying devices (#5192) Peter Eastman 2026-02-09 11:00:29 -08:00
• 8eeee16de9 Templates can match whole molecules (#5181) Peter Eastman 2026-01-30 11:16:39 -08:00
• 421eb42a69 Fix memory error in PythonForce (#5182) Peter Eastman 2026-01-13 17:54:12 -08:00
• e688b86e20 Fix error reading CONECT records in PDB with multiple models (#5179) Peter Eastman 2026-01-07 16:09:35 -08:00
• 82703dff73 Fix typos discovered by codespell in Python files (#5173) Christian Clauss 2025-12-30 21:21:00 +01:00
• 07b738c560 Support ROCm 7 (#5162) Anton Gorenko 2025-12-14 22:33:30 +05:00
• bb5552c01c Fix uninitialized buffers in QTB (#5163) Anton Gorenko 2025-12-14 03:21:41 +05:00
• 762d822e14 Prevent running out of disk space in OpenCL CI build (#5164) Peter Eastman 2025-12-13 12:40:50 -08:00
• adfd84c273 Add LCPO method (#5130) Evan Pretti 2025-12-11 13:28:36 -08:00
• ccb83f1db9 GromacsTopFile supports vsite type 3fad (#5155) Peter Eastman 2025-12-02 09:51:33 -08:00
• b0c2c4d84e Minor optimization to PME (#5151) Peter Eastman 2025-12-01 15:53:38 -08:00
• a112fbfcc7 PDBx/mmCIF files are case insensitive (#5149) Peter Eastman 2025-11-26 09:49:34 -08:00
• 321934222e Add pythonforce.i to SWIG input files (#5148) 9527567 2025-11-26 02:55:16 +08:00
• 103b64b3c2 Remove ff19ipq (#5143) Evan Pretti 2025-11-18 12:33:55 -08:00
• 98173c6041 Workaround for Intel CPU OpenCL 2025.3 (#5137) Evan Pretti 2025-11-13 08:48:12 -08:00
• 2fbed59258 Created PythonForce (#5122) Peter Eastman 2025-11-12 09:14:19 -08:00
• 74912095a9 Refactor reference PME (#5131) Peter Eastman 2025-11-11 15:31:38 -08:00
• c24c619e4f Code cleanup (#5127) Peter Eastman 2025-11-06 12:04:52 -08:00
• b1a5324c88 Use native ARM Linux runner (#5123) Peter Eastman 2025-11-03 10:01:57 -08:00
• 47684368db Fixed SymmetrySite on HIP platform (#5118) 8.4.0 Peter Eastman 2025-10-22 12:14:01 -07:00
• 895fcd4ce8 Avoid incorrectly adding plasma correction (#5117) Peter Eastman 2025-10-22 12:13:49 -07:00
• 58378cceac Fixed errors in computeCurrentPressure() (#5114) Peter Eastman 2025-10-21 18:19:33 -07:00
• b64a82a89a Fix issue with constant potential and large neighbor lists (#5109) Evan Pretti 2025-10-21 14:40:57 -07:00
• 2b20ffbabc Document installing HIP 7 package (#5107) Peter Eastman 2025-10-16 15:42:17 -07:00
• c19e1d5ab9 Update runner used for Intel Mac CI (#5106) Peter Eastman 2025-10-16 14:16:36 -07:00
• eaf56f96bc Update AMOEBA XML, .prm files, and parsing of Tinker files (#5086) João Morado 2025-10-14 20:55:21 +01:00
• 85e0efb6f4 Documentation updates for 8.4 (#5101) Peter Eastman 2025-10-14 11:35:00 -07:00
• 489e2c46a2 Cleanup TinkerReader, ForceField, and amoebaforces (#5080) João Morado 2025-10-14 16:59:01 +01:00
• 064cee2fb0 Fix compilation error on CUDA 13 (#5092) Peter Eastman 2025-09-25 09:04:52 -07:00
• 3076825e19 Update logo, styles and font in documentation (#5090) Evan Pretti 2025-09-25 08:59:23 -07:00
• 1a67542eef Make distinct parameter dictionaries for _TemplateAtomData by default (#5091) Evan Pretti 2025-09-24 16:22:43 -07:00
• 05472c9a81 Update file headers (#5074) Evan Pretti 2025-09-23 10:27:26 -07:00
• 5b07f0d1e8 Install benchmarks and extras (#5085) Peter Eastman 2025-09-19 13:36:09 -07:00
• ed59d6bc4f Update version number to 8.4 (#5083) Peter Eastman 2025-09-19 10:30:53 -07:00
• 939e0af545 Reader of Tinker files (#4769) João Morado 2025-09-19 02:00:59 +01:00
• 227bd68348 Bug fix to QTBIntegrator (#5077) Peter Eastman 2025-09-17 13:04:04 -07:00
• 0a5be952ce Update constant potential entry in user guide (#5073) Evan Pretti 2025-09-17 09:48:12 -07:00
• 16efb71b6e Add Lipid21 and update documentation (#5066) Evan Pretti 2025-09-16 09:47:27 -07:00
• 4507205cf2 Bugfix: Zero-initialize padded posq buffer in AmoebaCommonKernels (#5071) cmd23333 2025-09-13 23:49:44 +08:00
• f55abcaa5f Add constant potential method (#4870) Evan Pretti 2025-09-12 13:55:50 -07:00
• 0ad623417f Fix error message formatting related to bonds to extra sites (#5065) Evan Pretti 2025-09-08 09:12:47 -07:00
• bb3f4f82a8 Fixed bug in calculating plasma self energy correction with offsets (#5069) Peter Eastman 2025-09-06 14:47:09 -07:00
• d8798cb3db Updated documentation on adding solvent (#5060) Peter Eastman 2025-09-02 13:04:44 -07:00
• bc05f1c065 merge setDisplacements kernel into copyState (#5058) Emilio Gallicchio 2025-09-02 00:24:43 -04:00
• c91894e8d4 Bug fix to QTB (#5057) Peter Eastman 2025-08-29 17:33:58 -07:00
• b4507392ff Drude integrators can find DrudeForce inside another force (#5054) Peter Eastman 2025-08-29 09:11:58 -07:00
• 54fa65ed0d Created OrientationRestraintForce (#5048) Peter Eastman 2025-08-26 11:44:32 -07:00
• 44524bd1e7 NBFIX in Gromacs for 1-4 pairs (#5050) feiglab 2025-08-21 20:24:25 -04:00
• 1b6236a8cc Radius of gyration force (#5031) Peter Eastman 2025-08-14 08:26:25 -07:00
• 6e2f213fa7 Replace C++ code examples in Python API docs (#5043) Peter Eastman 2025-08-13 15:02:25 -07:00
• 4958ba269b Forbid LJPME when LJ uses CustomNonbondedForce (#5044) Evan Pretti 2025-08-13 11:55:06 -07:00
• 3645e1eeb7 Variable distance-based displacements for ATMForce (#4776) Emilio Gallicchio 2025-08-12 15:22:58 -04:00
• 4a956a72fa Convert C++ types to Python types in API docs (#5036) Peter Eastman 2025-08-12 12:09:57 -07:00
• 2af004b652 Adaptive quantum thermal bath (#4995) Peter Eastman 2025-08-11 08:03:06 -07:00
• d2a5d7e409 fix for scaled 1-4 LJ interactions when NBFIX is present in Gromacs topology file (#5032) feiglab 2025-08-07 14:18:11 -04:00
• 0a4edb841b Fix reading of Gromacs topologies created from CHARMM force field (#5026) feiglab 2025-08-06 19:43:49 -04:00
• fdea63e9ad Reducing sorting overhead for small systems with PME (#5027) Peter Eastman 2025-08-06 09:03:41 -07:00
• d2f76949b3 Merge pull request #5030 from epretti/cleanup-examples Evan Pretti 2025-08-05 17:03:07 -07:00
• 6dfb653015 Fix and update example readme, add openmm.org/development to URL check excludes Evan Pretti 2025-08-05 14:47:06 -07:00
• 3bbd3bb990 License and links update Evan Pretti 2025-08-05 11:55:16 -07:00