openmm/openmm: OpenMM 7.4.1
- peastman
- Jason Swails
- John Chodera
- Robert T. McGibbon
- Michael Sherman
- Yutong Zhao
- Lee-Ping
- Rafal Wiewiora
- Andy Simmonett
- Saurabh Belsare
- Kyle Beauchamp
- Chaya Stern
- João Rodrigues
- frabjous5
- Sam Mikes
- Jing Huang
- Michael J. Schnieders
- Stephen Constable
- M J Harvey
- Justin MacCallum
- Chengwen Liu
- Andreas Krämer
- Sunhwan Jo
- Christian Schwantes
- Christopher Dembia
- scottlegrand
- Levi Naden
- Nate Stanley
- Mike Garrahan
- Jeff Wagner
Publication date
December 2019
DOIAbstract
This is a patch release containing the following changes: 2397: Use correct parameters for nucleic acids with GBn2 2400: Barostats use checkpointed random number generator 2411: Add ability to enforce units on input arguments 2413: Make sure correct CUDA context is current 2416 and #2418: Fixed error building neighbor list with triclinic box 2421: Added hartree unit 2423: Fixes writing PDBx/mmCIF files with blank residue insertion codes. 2425: Fixes addMembrane for large(r) systems 2429: Fixed range error when adding lone pairs from PSF file 2437: Added L-BFGS to licenses file 2440: Fixes _addIons behavior for membrane systems. 2441 and #2445: Do not register OpenCL platform if no implementations are availabl
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