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tsoc
openmm
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1d97e9ff
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1d97e9ff
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Nov 29, 2017
by
peastman
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Added documentation for building membranes
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docs-source/usersguide/application.rst
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@@ -1649,6 +1649,29 @@ Allowed values for :code:`positiveIon` are ``'Cs+'``, ``'K+'``, ``'Li+'``, ``'Na
some force fields do not include parameters for all of these ion types, so you
need to use types that are supported by your chosen force field.
Adding a Membrane
*****************
If you want to simulate a membrane protein, you may need to create a membrane as
well. You can do this by calling :meth:`addMembrane`. Call it *instead* of
:meth:`addSolvent`, not in addition to it. This one method adds the membrane,
solvent, and ions all at once, making sure the lipid head groups are properly
solvated. For example, this creates a POPC membrane, ensuring at least 1 nm of
padding on all sides:
::
modeller.addMembrane(forcefield, lipidType='
POPC
', minimumPadding=1*nanometer)
The membrane is added in the XY plane, and the existing protein is assumed to already be oriented
and positioned correctly. When possible, it is recommended to start with a model
from the `Orientations of Proteins in Membranes`_ (OPM) database. Otherwise, it
is up to you to select the protein position yourself.
Because this method also adds solvent, it takes many of the same arguments as
:meth:`addSolvent`. See the API documentation for details.
.. _`Orientations of Proteins in Membranes`: http://opm.phar.umich.edu
.. _adding-or-removing-extra-particles:
Adding or Removing Extra Particles
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