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Update doc/tutorials/widom_insertion/widom_insertion.ipynb
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Co-authored-by: mebrito <mariano.brito@icp.uni-stuttgart.de>
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davidbbeyer and mebrito authored Sep 28, 2022
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"\\end{equation}\n",
"\n",
"In the above expression, $\\Delta U$ is the energy difference of the system before and after the insertion of an additional particle (\"test particle\") into the system, and $\\langle...\\rangle$ is the canonical average for a system with $N$ particles.\n",
"The expression thus suggests that the excess chemical potential can be computed using the following procedure:\n",
"In order to sample the canonical average $\\langle...\\rangle$, one has to insert a test particle into many different configurations of the system (sampled according to the canonical distribution) and then average the associated Boltzmann factor $\\exp(-\\beta\\Delta U)$.\n",
"The expression thus suggests that the excess chemical potential can be computed using the following procedure.\n",
"The canonical average $\\langle\\exp(-\\beta\\Delta U)\\rangle$ can be computed by inserting a test particle into many different configurations of the system (sampled according to the canonical distribution) and then averaging the associated Boltzmann factor $\\exp(-\\beta\\Delta U)$.\n",
"Note that this canonical average can be computed using either MC or canonical MD, in the following we will use Langevin MD for this task.\n",
"The integral over $\\boldsymbol{s}^{N+1}$ corresponds to an average over different insertion positions of the test particle and can be calculated using a brute-force MC approach by simply inserting test particles at many different (random) trial positions for each sampled state of the system."
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