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ChemShell

Description

chemsh website

ChemShell is a computational chemistry environment for multiscale QM/MM (quantum mechanics/molecular mechanics) simulation, providing a scripting layer that couples third-party QM and MM codes together.

  • CHEMSH_ARCH - build architecture ("gnu" for this install)

Base install only: no electronic-structure/MM packages (GAMESS-UK, NWChem, CP2K, CASTEP, DL_POLY, GULP, NAMD, LSDalton, FHI-aims, etc.) are linked in. Those are opt-in at the user's own build/rebuild time

Run via the chemsh wrapper (recommended, required for MPI parallel calculations): chemsh -np 12 -nwg 6 --debug 5 YOUR_CHEMSH_JOB.py

Or from a plain Python 3 interpreter: python3 YOUR_CHEMSH_JOB.py

Environment Modules

Run module spider chemsh to find out what environment modules are available for this application.

Environment Variables

  • HPC_CHEMSH_DIR - installation (CHEMSH_ROOT) directory
  • HPC_CHEMSH_BIN - chemsh runtime script/binary directory (see $HPC_CHEMSH_DIR/INSTALL, "Optional linking to external codes").

Categories

chemistry, modeling