From 7be85b888139a9e668ca3d8a2eee412b252ff811 Mon Sep 17 00:00:00 2001 From: Marco Biasini <marco.biasini@unibas.ch> Date: Tue, 29 Mar 2011 11:20:54 +0200 Subject: [PATCH] document how to add CHARMM residues definitions to the compound.chemlib --- modules/conop/doc/conop.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/modules/conop/doc/conop.rst b/modules/conop/doc/conop.rst index 8eed48919..b8dc369dc 100644 --- a/modules/conop/doc/conop.rst +++ b/modules/conop/doc/conop.rst @@ -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 -- GitLab