endstate_correction.system.gen_box

endstate_correction.system.gen_box(psf: CharmmPsfFile, crd: CharmmCrdFile) → CharmmPsfFile

Function to create psf file containing information about the box used (only for waterbox or commplex simulations). Usful when information about box size is not available (e.g. when using TF)

Args:

psf (CharmmPsfFile): topology instance crd (CharmmCrdFile): coordinates

Returns:

CharmmPsfFile: topology instance containing information about the box