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
NOTE:
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.
Author:
James Holton <JMHolton@lbl.gov>