compechem.wrappers.packmol sub-module#

XtbInput class#

compechem.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