mstk.forcefield.VirtualSiteTerm

class mstk.forcefield.VirtualSiteTerm(type)

Base class for all virtual site terms.

Subclasses should be implemented for each functional form, e.g. TIP4PSiteTerm.

Parameters:

type (str) –

type

Type:

str

Methods

__init__(type)
evaluate_energy(val)	Evaluate the energy for a force field term like HarmonicBondTerm, PeriodicDihedralTerm, etc...
get_alias()	Return a short alias for the name of this class
to_zff()	Pack the attributes of a term into a string so that can be saved into a line in ZFF file.
to_zff_header()	Header string to explain a line in ZFF format

Attributes

name	The name of this force field term.

property name

The name of this force field term.

Returns:

name

Return type:

str