spycci.wrappers.packmol sub-module

XtbInput class

spycci.wrappers.packmol.packmol_cube(solute, solvent, nsolv=None, target_dens=None, cube_side=None)

Interface for running packmol to generate a cubic solvation box.

Parameters:

• solute (str) – System object of the solute molecule

• solvent (str) – System object of the solvent molecule

• required (# two of the following three parameters are) –

• calculated (the third will be) –

• two (# based on the other) –

• nsolv (int, optional) – number of solvent molecules to add in the box

• target_dens (float, optional) – target density for the solvated box, in g/L

• cube_side (float, optional) – length of the box side, in Å

Return type:

Returns a System object