GPU accelerated free-energy pertubation simulation engine
somd2 is an open-source GPU accelerated molecular dynamics engine for alchemical free-energy calculations. Built on top of Sire, BioSimSpace, and OpenMM.
conda install -c conda-forge -c openbiosim somd2
To install the development version:
conda install -c conda-forge -c openbiosim/label/dev somd2
When updating the development version it is generally advised to update Sire at the same time:
conda install -c conda-forge -c openbiosim/label/dev somd2 sire
