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improved Free Energy tutorial
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docs/sphinx/source/tutorials/level3/free-energy-calculation.rst

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@@ -23,17 +23,17 @@ Free energy calculation
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The objective of this tutorial is to measure a free
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energy profile of particles across a barrier potential
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using two methods; free sampling
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using two methods: free sampling
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and umbrella sampling :cite:`frenkel2023understanding`.
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.. container:: justify
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For the sake of simplicity and to reduce the computation time, the
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barrier potential will be imposed artificially on the atoms.
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The procedure is valid for more complex
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systems, and can be adapted to many other situations, for instance
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for measuring the adsorption barrier near an interface, or for calculating
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translocation barrier through a membrane.
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For simplicity and to reduce computation time, the barrier potential will
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be imposed on the atoms with an additional force, mimicking the presence of
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a repulsive area in the middle of the simulation box without the need to
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simulate extra atoms. The procedure is valid for more complex systems and
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can be adapted to many other situations, such as measuring the adsorption
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barrier near an interface, or for calculating translocation barrier through a membrane.
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.. include:: ../../non-tutorials/recommand-lj.rst
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@@ -57,7 +57,7 @@ Method 1: Free sampling
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.. container:: justify
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The most direct way to calculate a free energy profile is to extract
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the partition function from a classic (unbiased) molecular
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the partition function from a classic (i.e., unbiased) molecular
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dynamics simulation, and then to estimate the Gibbs free
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energy using
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@@ -75,7 +75,7 @@ Method 1: Free sampling
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As an illustration, let us apply this method to an
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extremely simple configuration that consists of a few
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particles diffusing in a box in the presence of a position-dependent
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repealing force that makes the center
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repelling force that makes the center
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of the box a relatively unfavorable area to explore.
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Basic LAMMPS parameters

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