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tsoc
openmm
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1d97e9ff
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1d97e9ff
authored
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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1d97e9ff
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@@ -1649,6 +1649,29 @@ Allowed values for :code:`positiveIon` are ``'Cs+'``, ``'K+'``, ``'Li+'``, ``'Na
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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
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.
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:
Adding or Removing Extra Particles
Adding or Removing Extra Particles
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