mstk.forcefield.TIP4PSiteTerm

class mstk.forcefield.TIP4PSiteTerm(type: str, type_O: str, type_H: str, d: float)

TIP4P style virtual site term.

Parameters:

  • type (str) –

  • type_O (str) –

  • type_H (str) –

  • d (float) –

type
Type:

str

type_O
Type:

str

type_H
Type:

str

d
Type:

float

Methods

__init__(type, type_O, type_H, d)

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

to_zfp()

Pack the attributes of a term into a dict so that can be saved into ZFP xml file.

Attributes

name

The name of this force field term.