diff --git a/modules/mol/mm/doc/forcefield.rst b/modules/mol/mm/doc/forcefield.rst index ffb80d5227fc0e573db7b43ed17a262ba11c109e..a5071a311eb34999882418536c5c758fe798a674 100644 --- a/modules/mol/mm/doc/forcefield.rst +++ b/modules/mol/mm/doc/forcefield.rst @@ -127,6 +127,8 @@ as they are used in GROMACS. ff = new_reader.GetForcefield() ff.Save("charmm_forcefield.dat") +The Forcefield Class +-------------------------------------------------------------------------------- .. class:: Forcefield diff --git a/modules/mol/mm/doc/molmm.rst b/modules/mol/mm/doc/molmm.rst index 772d486ac32f3f754d0084d8655ae4fcfd6ff47c..999213b0a62f77b0d09cd432234ddd2190c09bc3 100644 --- a/modules/mol/mm/doc/molmm.rst +++ b/modules/mol/mm/doc/molmm.rst @@ -78,3 +78,16 @@ You want to create your own :class:`BuildingBlock` to parametrize custom residues? Or even generate your custom :class:`Forcefield`? Check out the mm dir in the examples/code_fragments directory. +Documentation +-------------------------------------------------------------------------------- + +.. toctree:: + interaction + buildingblock + forcefield + settings + topology + observers + integrators + simulation + diff --git a/modules/mol/mm/doc/topology.rst b/modules/mol/mm/doc/topology.rst index 6988f1e1099fde388061789f74eee95225376a52..e94997f37592f89c94759f984315ef7e3d7402e6 100644 --- a/modules/mol/mm/doc/topology.rst +++ b/modules/mol/mm/doc/topology.rst @@ -13,6 +13,9 @@ as soon as a :class:`Simulation` is set up. To make setting up a to create a :class:`Topology` based on an mm :class:`Settings` object, that should suffice most needs. +Automatically Create Topologies +-------------------------------------------------------------------------------- + .. class:: TopologyCreator .. method:: Create(entity, settings) @@ -41,8 +44,10 @@ that should suffice most needs. #. Check, whether the residues match with the building blocks #. Extract bonds/angles etc. based on the flags in the **settings** + + #. Impropers and CMaps get only extracted when they are defined in the :class:`BuildingBlock` - #. Add Parametrization from forcefield to the Topology + #. Add Parametrization from :class:`Forcefield` to the :class:`Topology`. Note, that you can override the :class:`Forcefield` parametrization if you add this particular :class:`Interaction` in a parametrized form in the :class:`Buildingblock`!!! #. Rename entity back to PDB naming if according flag is set in **settings** @@ -67,6 +72,10 @@ that should suffice most needs. :class:`RuntimeError` can be supressed by the according flag in the :class:`Settings` object. + +The Topology Class +-------------------------------------------------------------------------------- + .. class:: Topology(masses) :param masses: :class:`list` of the particles masses