Published October 29, 2025
| Version 8.4.0
Software
Open
openmm/openmm: OpenMM 8.4.0
Authors/Creators
- Peter Eastman1
- Jason Swails2
- John Chodera3
- Robert T. McGibbon
- Andy Simmonett4
- Michael Sherman5
- Lee-Ping Wang
- Evan Pretti1
- Rafal Wiewiora6
- Charlles Abreu7
- Yutong Zhao8
- Saurabh Belsare9
- Kyle Beauchamp
- Chaya Stern10
- Anton Gorenko11
- João Rodrigues12
- Joy Ku
- Sam Mikes
- Jing Huang13
- Michael J. Schnieders14
- Marc Marí
- Thomas Trummer
- Andreas Kraemer
- Zheng GONG15
- Chengwen Liu16
- Justin MacCallum17
- M J Harvey
- bdenhollander
- Mike Henry18
- jaimergp19
- 1. Stanford University
- 2. Iambic Therapeutics
- 3. Memorial Sloan Kettering Cancer Center
- 4. QC Ware
- 5. Toyota Research Institute
- 6. Chodera Lab // MSKCC
- 7. Massachussets Institute of Technology
- 8. NVIDIA
- 9. Pacific Biosciences of California
- 10. @Kekulai
- 11. @StreamHPC
- 12. @schrodinger
- 13. Westlake University
- 14. The University of Iowa
- 15. ENS de Lyon
- 16. University of Texas
- 17. University of Calgary
- 18. @choderalab & @OpenFreeEnergy
- 19. @quansight
Description
This release adds lots of new features.
- QTBIntegrator implements the adaptive quantum thermal bath algorithm. This is a fast method of adding nuclear quantum effects to a simulation.
- ConstantPotentialForce implements the constant potential algorithm. This is for simulating systems where an electrode is held at a constant potential, for example in capacitors or batteries. At each time step, it automatically solves for the distribution of charges on the electrode.
- TinkerFiles allows creating systems from Tinker input files (.xyz, .key, .prm).
- The lipid21 force field is now supported. It is included as part of amber19-all.xml, allowing lipids to be parameterized.
- OrientationRestraintForce provides a harmonic restraint to prevent molecules or other groups of atoms from rotating.
- RGForce calculates the radius of gyration of a group of atoms. It is mainly intended for use with CustomCVForce.
- ForceField will often give better error messages than before, hopefully making it easier to figure out why it couldn't parameterize a system.
Files
openmm/openmm-8.4.0.zip
Files
(22.9 MB)
| Name | Size | Download all |
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md5:db52d50a24e94d7ccd7233020107038d
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Additional details
Related works
- Is supplement to
- Software: https://github.com/openmm/openmm/tree/8.4.0 (URL)
Software
- Repository URL
- https://github.com/openmm/openmm