|
|
This section describes the input variables associated with an input_style setting of 'atomic'.
This documentation is only maintained for the current version of the code.
This molecule assembly option is required for use when using the 'Quantum' classical_potential and is very simple as quantum mechanical
energies generally just use the element without requiring anything similar to classical atom types or a bonding pattern.
element (character*2)
- The name of the element using the standard two letter code from the periodic table.
quantum_gsenergy (double precision)
- The ground state energy of this element, expressed in units of Kelvin. This provides a constant shift in the reported energy and therefore has
no effect on the acceptance rate of most of the moves, but allows the user to correct for the often quite large ground state energies of the atoms
in order to output the energy on a sensible scale.
Return to the main towhee web page
|