MLFSOM: the X-ray diffraction simulation program

start with a PDB, generate images

MLFSOM is MOSFLM in reverse, so instead of processing images to get structure factors, you can start with structure factors and generate images. By processing these images you can put the most "realistic" error estimates on your structure factors, given the parameters of a given real-world data collection experiment. This can be extremely useful for testing crystallographic programs whilst varying different sources of error to see at what point they fail, and how to improve them.
the paper
supplimentary info that explains how it all works
download development snapshot
example script for how to run it


MLFSOM requires gnuplot, the CCP4 Suite, and Andy Hammersley's program FIT2D version 10.132. Newer versions will not work because of changes to the readline function.
James Holton <>