Notes
Common DFT Calculation Software
- Gaussian: Default energy unit - Hartree, Default length unit - Ångström
- VASP: Default energy unit - eV, Default length unit - Ångström
- Quantum ESPRESSO: Default energy unit - Ry (1 Ry = 0.5 Hartree), Default length unit - Ångström
- ORCA: Default energy unit - Hartree, Default length unit - Ångström
- CP2K: Default energy unit - Hartree, Default length unit - Ångström
Common Molecular Dynamics Simulation Software
- GROMACS: Default energy unit - kJ/mol, Default length unit - nm (1 nm = 10 Å)
- AMBER: Default energy unit - kcal/mol, Default length unit - Ångström
- LAMMPS: Default energy unit - varies by units command, Default length unit - varies by units command
- NAMD: Default energy unit - kcal/mol, Default length unit - Ångström
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