Hi all,

I'm trying to simulate the powder diffraction pattern of a synthesised homopolymer and compare this against the experimental powder diffraction pattern obtained.

I have managed to do this previously for literature known polymers by using Build-Crystal tool and entering the cell parameters, space group and atomic fractional coordinates before using Reflex to simulate the powder diffraction pattern. However, this time the atomic fractional coordinates, space group, cell paramteres are all unknown as this is what I'm trying to deduce. I've sketched and produced the polymer repeat unit and attempted to paste this as a fragment into a crystal, but can't manage to align the repeat unit successfully along the c (chain length) axis in the crystal. i.e. the crystal/software isn't recognising the pasted structure as an infinite monomeric repeat unit, so just seems like is pasting in any old manner.

My supervisor tells me that this is extremely straightforward in Cerius2 (under "recognise monomers", and is included in the Build-Crystal interface on that software, but it seems like it has disappeared from Materials Studio or I am unable to find it? Does anyone have any suggestions please.

Thanks,

Stephen