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# Other built-in calculators

## TIP3P

class `ase.calculators.tip3p.``TIP3P`(rc=5.0, width=1.0)

  TIP3P potential.

  rc: float
    Cutoff radius for Coulomb part.
  width: float
    Width for cutoff function for Coulomb part.

## TIP4P

class `ase.calculators.tip4p.``TIP4P`(rc=7.0, width=1.0)

  TIP4P potential for water.

  http://dx.doi.org/10.1063/1.445869

  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.

## Lennard-Jones

class `ase.calculators.lj.``LennardJones`(**kwargs)

## Morse

class `ase.calculators.morse.``MorsePotential`(**kwargs)

  Morse potential.

  Default values chosen to be similar as Lennard-Jones.

Documentation v: 3.19.0

Versions
  3.20.0b1 (development)
  3.19.0 (latest stable)