4.4.1.5. Ethanol: OPLS/All Atoms¶

To call this Molecule Type description in $\texttt{FROG}$ , use:

myMT = frog_class.MoleculeType(GP, 'Ethanol_OPLSAA', where_are_molecules)

4.4.1.5.1. Description¶

4.4.1.5.2. Test performed¶

4.4.1.5.3. Module¶

Frog.Molecules.Ethanol_OPLSAA.compute_mean_position(L_pos)[source]: Define how to compute the ‘’mean position’’ of the molecule given its position.

Frog.Molecules.Ethanol_OPLSAA.compute_rotational_matrix(L_pos)[source]: Define the matrix to go from the Molecular to the Laboratory frame: X_{lab} = Rot_matrix * X_{mol}

Frog.Molecules.Ethanol_OPLSAA.electrostatic_description(pe_order, electro_neigh, L_pos=False)[source]: TODO

Frog.Molecules.Ethanol_OPLSAA.info_molecule(smparameter)[source]

Frog.Molecules.Ethanol_OPLSAA.info_molecule_typical_size()[source]

Frog.Molecules.Ethanol_OPLSAA.qm_target_description(qmparameter, qmdescription, L_pos=False)[source]: TODO

Frog.Molecules.Ethanol_OPLSAA.typical_geometry()[source]