mstk.forcefield.VdwTerm¶
- class mstk.forcefield.VdwTerm(type1, type2)¶
Base class for all vdW terms.
Subclasses should be implemented for each functional form, e.g.
LJ126Term,MieTerm.During the initialization, the two atom types will be sorted by their string.
- Parameters:
type1 (str) –
type2 (str) –
- type1¶
- Type:
str
- type2¶
- Type:
str
Methods
__init__(type1, type2)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
The name of this force field term.
- property name¶
The name of this force field term.
- Returns:
name
- Return type:
str