Great to hear about the release of BioSimSpace and sire 2023.4.0.
New features in sire include support for running alchemical relative free energy calculations directly in sire via the OpenMM integration, searching for molecules by distance, integrated support for aligning molecules in views and trajectories.
New features in BioSimSpace include improved setup for systems containing crystal waters and a unified alchemical free-energy analysis framework around the toolkit alchemlyb, which allows for a clearer comparison between the outputs of different alchemical free energy simulation engines.
Binaries available for Windows, Linux and MacOS (arm64 and x86).
To install
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conda create -n openbiosim conda activate openbiosim conda install -c conda-forge -c openbiosim biosimspace sire |
O you can check out the online server with everything pre-installed at try.openbiosim.org.
