Other built-in calculators¶
TIP3P¶
TIP4P¶
-
class
ase.calculators.tip4p.
TIP4P
(rc=7.0, width=1.0)[source]¶ 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)[source]¶ Basic calculator implementation.
- restart: str
Prefix for restart file. May contain a directory. Default is None: don’t restart.
- ignore_bad_restart_file: bool
Ignore broken or missing restart file. By default, it is an error if the restart file is missing or broken.
- directory: str
Working directory in which to read and write files and perform calculations.
- label: str
Name used for all files. Not supported by all calculators. May contain a directory, but please use the directory parameter for that instead.
- atoms: Atoms object
Optional Atoms object to which the calculator will be attached. When restarting, atoms will get its positions and unit-cell updated from file.
Morse¶
-
class
ase.calculators.morse.
MorsePotential
(**kwargs)[source]¶ Morse potential.
Default values chosen to be similar as Lennard-Jones.
Basic calculator implementation.
- restart: str
Prefix for restart file. May contain a directory. Default is None: don’t restart.
- ignore_bad_restart_file: bool
Ignore broken or missing restart file. By default, it is an error if the restart file is missing or broken.
- directory: str
Working directory in which to read and write files and perform calculations.
- label: str
Name used for all files. Not supported by all calculators. May contain a directory, but please use the directory parameter for that instead.
- atoms: Atoms object
Optional Atoms object to which the calculator will be attached. When restarting, atoms will get its positions and unit-cell updated from file.