Hi,
Please find attached a script for merging a solute model (non-periodic) with a pre-built box of small molecule solvent.
The script takes copies of the supplied input models (xsd), places the solute at the centre of solvent box and then deletes any solvent molecules that overlap with the solute, using close-contact criteria.
The solute model need not be a single molecule, but it should not be a 3D or 2D periodic structure. The solvent box can be any shape or size, but must be a preconstructed 3D periodic model.
The script produces a new .xsd model containing the merged structure and will leave the original input models unchanged.
Hope it is useful!
kind regards,
James
Please find attached a script for merging a solute model (non-periodic) with a pre-built box of small molecule solvent.
The script takes copies of the supplied input models (xsd), places the solute at the centre of solvent box and then deletes any solvent molecules that overlap with the solute, using close-contact criteria.
The solute model need not be a single molecule, but it should not be a 3D or 2D periodic structure. The solvent box can be any shape or size, but must be a preconstructed 3D periodic model.
The script produces a new .xsd model containing the merged structure and will leave the original input models unchanged.
Hope it is useful!
kind regards,
James
