xtb¶
Description¶
xtb - Semiempirical Extended Tight-Binding program package (GFN0/GFN1/GFN2-xTB, GFN-FF), with implicit solvation (GBSA/ALPB, CPCM-X), geometry optimization, MD, metadynamics and frequency calculations.
xtb is OpenMP-parallel (no MPI). Request a single node and set
export OMP_NUM_THREADS=
- XTBPATH - parameter file location
Environment Modules¶
Run module spider xtb to find out what environment modules are available for this application.
Environment Variables¶
- HPC_XTB_DIR - installation directory
- HPC_XTB_BIN - executable directory
Categories¶
chemistry