Dear Thomas,

For Neutron Powder diffraction pattern I suggest you to use JANA2006 program which is very versatile software. Follow the link,

http://jana.fzu.cz/

Also download its cookbook, where you can find lot of examples how to use the software.

Hello Harshit,

thanks a lot for your recommendation. I'll have a look at this software. It seems like it takes a bit of work to get familiar with it. I tried some other software packages by now also. For a rather simple simulation of neutron diffraction data from a given structure I found PowderCell very easy to use. To get an idea what one can expect from an experiment (what is all I need for now) PowderCell seems sufficient. JANA2006 may be very interesting for the refinement of diffraction data later on though.

Thanks a lot

Topas can most definitely be used to simulate neutron patterns.

You just need to use the keyword "neutron_data" in your input file, or check the box "Use Neutron SLs" under "miscellaneous"

you can use Fullprof (free software). in the PCR file you put Job=3 and you get the neutron powder diffraction pattern (Job=2 is for X-ray simulation). you can rearrange one of the several PCR example files to input your structural data

Thank you all for your advice. It's very much appreciated. I'll definatly try scripting a series of simulations with TOPAS. I wasn't aware that it doesn't take more than a single keyword to change from X-Rays to Neutrons. :)

For a structural pattern you can use powdercell, it is quite simple and is able to simulate ND with any given wavelength.