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schwede
openstructure
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7be85b88
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7be85b88
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14 years ago
by
Marco Biasini
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document how to add CHARMM residues definitions to the compound.chemlib
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@@ -258,8 +258,14 @@ The CompoundLib may be created from a MM CIF dictionary. The latest dictionary
can be found on the `wwPDB site <http://www.wwpdb.org/ccd.html>`_.
After downloading the file in MM CIF use the :program:`chemdict_tool` to convert
the MM CIF dictionary into our internal format.
the MM CIF dictionary into our internal format.
.. code-block:: bash
chemdict_tool create <components.cif> <compounds.chemlib>
If you are working with CHARMM trajectory files, you will also have to add the definitions for CHARMM. Assuming your are in the top-level source directory of OpenStructure, this can be achieved by:
.. code-block:: bash
chemdict_tool update modules/conop/data/charmm.cif <compounds.chemlib> charmm
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