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Hi Elliot,<br>
<br>
<blockquote type="cite"
cite="mid:75c65df5-1d39-4449-9450-99f192cd68b3@HUB06.ad.oak.ox.ac.uk">
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">I'm trying to generate some simulated
mtz files.� My main aim is to test a script which looks to
determine ligand occupancy (<a
href="https://github.com/nelse003/exhaustive_search/blob/master/exhaustive_search.py"
target="_blank" moz-do-not-send="true">https://github.com/nelse003/exhaustive_search/blob/master/exhaustive_search.py</a>)
by looking at |Fo-Fc| over the ligand/ ground-state the ligand
replaces. <br>
</div>
</blockquote>
<br>
it isn't clear what you are trying to do.. What you call "simulated
mtz files". MTZ is just a file format.. What you expect in these MTZ
files?<br>
<br>
<blockquote type="cite"
cite="mid:75c65df5-1d39-4449-9450-99f192cd68b3@HUB06.ad.oak.ox.ac.uk">
<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">To test this I would like to generate
mtz files from pdb models with a ligand occupancy that has
varied between 0-1, which the above script would hopefully
recover the occupancy.
<br>
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</blockquote>
<br>
OK. <br>
<br>
phenix.fmodel model.pdb high_res=2.3 <br>
<br>
will calculate Fcalc from given atomic model in model.pdb file. You
can pretend it to be Fobs:<br>
<br>
phenix.fmodel model.pdb high_res=2.3 type=real<br>
<br>
There is a more sophisticated tool that will actually go to some
length trying to mimic actual Fobs data<br>
<br>
phenix.fake_f_obs<br>
<br>
It's not documented anywhere.. So have a look at the code to see
what it actually does.<br>
<br>
If you describe what exactly you want to do and how you want to do
it, then we may be able to come up with a more tailored to your goal
solution.<br>
<br>
All the best,<br>
Pavel<br>
<br>
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