molsysmt.build.solvate

molsysmt.build.solvate(molecular_system, box_shape='truncated octahedral', clearance='14.0 angstroms', anion='Cl-', n_anions='neutralize', cation='Na+', n_cations='neutralize', ionic_strength='0.0 molar', water_model='TIP3P', engine='OpenMM', to_form=None, verbose=False)

To be written soon…

Methods and wrappers to create and solvate boxes :param anion: :type anion: ‘Cl-’, ‘Br-’, ‘F-’, and ‘I-’ :param n_anions: :type n_anions: number of cations to add. integer or “neutralize” :param cation: :type cation: “NA” ‘Cs+’, ‘K+’, ‘Li+’, ‘Na+’, and ‘Rb+’ :param n_cations: :type n_cations: number of cations to add. integer or “neutralize” :param box_shape: :type box_shape: “cubic”, “truncated_octahedral” or “rhombic_dodecahedron” (Default: “truncated_octahedral”)

Returns:

item – bla bla

Return type:

bla bla

Examples

Notes