BioEmu2¶
Description¶
BioEmu2, short for "biomolecular emulator", is developed by Microsoft Research AI for Science. Key features include:
- molecular systems containing proteins, nucleic acids, ligands, and other chemical components; * equilibrium sampling and structure prediction from the command line or Python; * time-lagged trajectory generation with implicit transfer operator models; * contact conditioning and inference-time steering toward desired properties; * context-parallel sampling of structures that do not fit on one GPU.
Environment Modules¶
Run module spider bioemu2 to find out what environment modules are available for this application.
Environment Variables¶
- HPC_BIOEMU2_DIR - installation directory
- HPC_BIOEMU2_BIN - executable directory
Categories¶
biology, molecular_dynamics