mstk.topology.TIP4PSite

class mstk.topology.TIP4PSite(parents, parameters)

A virtual site used in TIP4P model. This is a special case of ThreePlaneSite.

Parameters:

  • parents (list of Atom) –

  • parameters (list of float) –

Methods

__init__(parents, parameters)

calc_position()

Calculate the position of virtual site from parent atoms.

create(type, parents, parameters)

Factory function for creating a new virtual site

register(klass)

Register a virtual site class so that it can be created.
calc_position()

Calculate the position of virtual site from parent atoms.

Returns:

position

Return type:

array_like