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fixed few typos
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docs/sphinx/source/tutorials/level1/bulk-solution.rst

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@@ -250,10 +250,9 @@ The input files
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the small residues considered here. The *forcefield.itp* file also
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contains the list of atoms, and their respective charge in the units of
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the elementary charge :math:`e`, as well as their respective Lennard-Jones
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parameters :math:`\sigma`
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(in nanometer)
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and :math:`\epsilon`
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(in J/mol):
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parameters :math:`\sigma` (in nanometer)
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and :math:`\epsilon`
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(in kJ/mol):
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.. code-block:: bw
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@@ -268,8 +267,9 @@ The input files
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.. container:: justify
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Here the *ptype* is used to differential the real atoms (A) from the virtual
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and massless site (D) from the four-point water model.
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Here the *ptype* is used to differential the real atoms (A), such as
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hydrogens and oxygens, from the virtual and massless site of the
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four-point water model (D).
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.. container:: justify
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.. container:: justify
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In this tutorial, 4 different input files will be
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written in order to perform respectively an energy
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written to perform respectively an energy
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minimization of the salt solution, an equilibration
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in the NVT ensemble (i.e. with fixed box size), an equilibration
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in the NPT ensemble (i.e. with changing box size), and finally

docs/sphinx/source/tutorials/level3/adsorption-ethanol.rst

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@@ -80,9 +80,8 @@ Replicate the ethanol molecule
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In order to create a system with several ethanol
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molecules, let us replicate the single molecule (4x4x4
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times) using *genconf*:
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To create a system with several ethanol molecules, let us replicate
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the single molecule (4x4x4 times) using *genconf*:
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.. code-block:: bash
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@@ -117,7 +116,7 @@ Create the topology file
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.. container:: justify
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From the same same page from the ATB repository, download the file named
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From the same page from the ATB repository, download the file named
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|GROMACS_G54A7FF.itp| and place within *ff/*.
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Download as well the GROMACS top file named |Gromacs4.5.x-5.x.x54a7.itp|
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containing most of the force field parameters. Finally, copy
@@ -161,7 +160,7 @@ Add the water
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water configuration file |ethanol-tip4p.gro|
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and copy it in the *preparation/* folder. Then, in
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order to add (tip4p) water molecules to both gro and
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top files, use the gmx solvate command as follow:
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top files, use the gmx solvate command as follows:
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.. |ethanol-tip4p.gro| raw:: html
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.. container:: justify
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The created *solvated.gro* file contains the positions
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of both ethanol and water molecules, it looks like that:
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of both ethanol and water molecules, it looks like this:
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.. figure:: ../figures/level3/adsorption-ethanol/solvated-light.png
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:alt: GROMACS tutorial : Ethanol molecules in water with VMD
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.. container:: justify
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In order to create a liquid-vapor slab, let
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To create a liquid-vapor slab, let
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us increase the box size along the *x* direction to
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create a large vacuum area:
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These 2 files have been seen in the previous
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tutorials. They contain the GROMACS commands, such
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as the type of solver to use, the temperature, etc.
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Apply the minimisation to the solvated box using :
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Apply the minimization to the solvated box using :
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.. code-block:: bash
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During energy minimisation, the
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During energy minimization, the
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molecules move until the forces between the atoms are
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reasonable.
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.. container:: justify
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Starting from the minimized configuration, let us
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perform a NVT equilibration for 100 ps in order to let
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perform an NVT equilibration for 100 ps in order to let
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the system reaches equilibrium:
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.. code-block:: bash
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:class: info
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The current equilibration time for the
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NVT run (100 ps) is too small. Such short time was chosen to
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NVT run (100 ps) is too small. Such a short time was chosen to
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make the tutorial possible to follow regardless of your computational resources.
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Increase the duration to 1 nanosecond for a well equilibrated system.
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Increase the duration to 1 nanosecond for a well-equilibrated system.
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Alternatively, download the final configuration I
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have obtained after a 1 ns run by clicking |ethanol-nvt_1ns.gro|.
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.. container:: figurelegend
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Figure: Water (blue) and ethanol (gray) density profiles along the :math:`x` axis.
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These density profiles were obtained during the last 500 picosecond of a
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These density profiles were obtained during the last 500 picoseconds of a
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1 nanosecond long run.
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.. container:: justify
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The density profiles show an excess of
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ethanol at the 2 interfaces, which is commonly observed :cite:`stewart2003molecular`.
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There is also a local maxima in the water density near center of the fluid
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There is also a local maxima in the water density near the center of the fluid
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layer (near :math:`x = 3~\text{nm}`), and two depletion areas in between the center
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of the fluid layer and the two interfaces.
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.. container:: justify
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To calculate the free energy profile across the liquid/vapor interface,
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one needs to impose an additional harmonic potential to one ethanol
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one needs to impose an additional harmonic potential on one ethanol
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molecule and force it to explore the box along the :math:`x` axis..
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.. container:: justify
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You can ensure that the atom of
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index 2 is indeed an oxygen of an ethanol molecule by
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index 2 is indeed an oxygen atom that beyond to an ethanol molecule by
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looking at the top of the *nvt.gro* (or *nvt_1ns.gro*) file:
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.. code-block:: bw
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During minimisation, the ethanol molecule is separated
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During minimization, the ethanol molecule is separated
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from the rest of the fluid until the distance between
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the center-of-mass of the 2 groups is 2 nm.
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.. container:: figurelegend
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Figure: Ethanol molecule being pulled from the rest of the
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fluid during minimisation and nvt equilibration.
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fluid during minimization and NVT equilibration.
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Note that the distribution is not centered around :math:`x = 2~\text{nm}`.
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This is expected as the interactions between the pulled ethanol molecule and the
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rest of the fluid are shifting away the average position of the
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rest of the fluid are shifting away from the average position of the
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ethanol molecule from the center of harmonic potential.
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Free energy profile calculation
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The durations 100 ps used in this tutorial
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The durations of 100 ps used in this tutorial
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are too short to obtain a smooth and reliable PMF curve. Increase
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the duration of the production runs to a few
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nanoseconds for reasonable results.
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The PMF also indicates that, once adsorbed,
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The PMF also indicates that once adsorbed,
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the ethanol molecule requires an energy of about :math:`5~\text{kJ/mol}`
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to re-enter the liquid phase (see blue curve), which is about
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:math:`2.2~k_\text{B} T`.

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