Other built-in calculators¶
- rc: float
- Cutoff radius for Coulomb part.
- width: float
- Width for cutoff function for Coulomb part.
TIP4P potential for water.
Requires an atoms object of OHH,OHH, … sequence Correct TIP4P charges and LJ parameters set automatically.
Virtual interaction sites implemented in the following scheme: Original atoms object has no virtual sites. When energy/forces are requested:
- virtual sites added to temporary xatoms object
- energy / forces calculated
- forces redistributed from virtual sites to actual atoms object
This means you do not get into trouble when propagating your system with MD while having to skip / account for massless virtual sites.
This also means that if using for QM/MM MD with GPAW, the EmbedTIP4P class must be used.