moldesign.forcefields package¶

Submodules¶

moldesign.forcefields.forcefield module¶

class moldesign.forcefields.forcefield.FFParameters(bonds, angles, dihedrals, partial_charges, lennard_jones)[source]¶

Bases: object

This object contains assigned force field parameters for a specific system The base focuses on the AMBER / CHARMM - type force

class moldesign.forcefields.forcefield.FFTerm[source]¶

Bases: object

class moldesign.forcefields.forcefield.ResidueTemplate(mol, charges, ffparams=None, minimized_mol=None)[source]¶

Bases: object

get_ffparams()[source]¶

moldesign.forcefields.terms module¶

class moldesign.forcefields.terms.HarmonicAngleTerm(a1, a2, a3, k, theta0)[source]¶

Bases: moldesign.forcefields.forcefield.FFTerm

coord()[source]¶

energy()[source]¶

class moldesign.forcefields.terms.HarmonicBondTerm(a1, a2, k, d0)[source]¶

Bases: moldesign.forcefields.forcefield.FFTerm

coord()[source]¶

energy()[source]¶

class moldesign.forcefields.terms.LennardJonesSigmaEps(atom, sigma, epsilon)[source]¶

Bases: moldesign.forcefields.forcefield.FFTerm

get_epsilon(other)[source]¶

get_sigma(other)[source]¶

class moldesign.forcefields.terms.PeriodicTorsionTerm(a1, a2, a3, a4, n, v_n, gamma)[source]¶

Bases: moldesign.forcefields.forcefield.FFTerm

coord()[source]¶

energy()[source]¶