New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar (string to physical unit) and lots of code optimisations and bug fixes! This includes compiling with GCC 13, supporting Python 3.11, and internal changes to better handle the GIL so that code can be run in parallel in Python (including with thread-safe progress bars!)
For more details https://biosimspace.openbiosim.org
Binaries available for Windows, Linux and MacOS (arm64 and x86). Install via:
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conda create -n openbiosim conda activate openbiosim conda install -c openbiosim biosimspace sire |
OpenBioSim develops and maintains biomolecular software that connect scientists developing computational methods with users in academia and industry.