Introducing mrprep

From: Tim Gruene
Date: 28 February 2012 10:31


Dear all,

I wrote a little program called 'mrprep' which helped me prepare PDB
files to be used with Rob Nicholls' excellent ProSMART for the
generation of external restraints for refmac5. It might also be useful
for the preparation of MR models, but I have not tested this, yet.

If you are interested, take a look at
http://shelx.uni-ac.gwdg.de/~tg/research/programs/mrprep/

The program might do something similar to chainsaw and sculptor, but I
could not get chainsaw to work with a multi-subunit PDB-file I was
working on, and my concept of using a computer program seems so
fundamentally different from the phenix philosophy that I could not be
bothered to read the sculptor manual, even though sculptor is probably
more sophisticated (it takes more information into account)m so I wrote
my own program (which was of course a lot more exciting than reading a
manual, and my GUI simply pops up on my computer so I don't need to wait
until phenix has initialised itself ;-) ).

It is not thoroughly tested, and please read the "Limitations" section
on the above url, but it works for me.
Feel free to contact me with suggestions and criticism, I am happy to
improve the program if I can.

Cheers,
Tim

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