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Questions tagged [atomistic-simulation]

An atomistic simulation is a computer simulation method for analyzing the physical movements of atoms and molecules. https://en.wikipedia.org/wiki/Molecular_dynamics

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What are some recent significant developments/studies in theoretical nonlinear chemical dynamics?

During my undergraduate studies, I was introduced to oscillatory and nonlinear reactions, which are essentially chemical reactions oscillating far away from equilibrium conditions - A very visual ...
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Which properties can be directly obtained from Electron Charge Density (obtained from CHGCAR in VASP, etc.) and no other info?

The range of properties I have access to are the following: spg_number, formula, ...
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Layer detection in a crystal structure

Context I have two images from a Monte Carlo Basin Hopping where silicon (in yellow) is getting replaced by germanium (in blue). Both have 32 germanium atoms at Si/Ge = 2.5; only the Ge distribution ...
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Beginning in molecular simulation world

I want to do a simulation of an atom (type atom is not important) bouncing inside a spherical surface (the material of the surface is not important too) (i.e. starting from an initial velocity, the ...
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Creating 1M NaCl solution using PACKMOL

I want to create a 1M NaCl solution in a 1nm X 1nm X 1nm size cell using PACKMOL. So, what should be the NaCl:H2O ratio for this concentration? My calculation is - 1M NaCl = 1 mole NaCl + 1000 mL H2O =...
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Are lattice-based Monte Carlo simulations used in the case of liquids and gases?

The Ising model uses a lattice-based model as it is reasonable to simulate magnetic behavior in a solid. Is lattice-based Monte Carlo modeling used in the case of the simulation of gases and liquids (...
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What factors determine the selection of a specific type of MC move?

There are several types of Monte Carlo (MC) moves that can be used in simulations: Metropolis-Hastings: a sampling technique used to generate a Markov chain of states with desired probabilities by ...
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Simulate liquid solvent mobility through a gel polymer electrolyte

I would like to simulate a liquid solvent (such as TEGDME) embedded into a polymeric cage (such as PEGDM). What is the most meaningful approach to estimate transport properties in such a system? Three ...
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