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<!DOCTYPE html>
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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>NQCDynamics · NQCDynamics.jl</title><meta name="title" content="NQCDynamics · NQCDynamics.jl"/><meta property="og:title" content="NQCDynamics · NQCDynamics.jl"/><meta property="twitter:title" content="NQCDynamics · NQCDynamics.jl"/><meta name="description" content="Documentation for NQCDynamics.jl."/><meta property="og:description" content="Documentation for NQCDynamics.jl."/><meta property="twitter:description" content="Documentation for NQCDynamics.jl."/><meta property="og:url" content="https://nqcd.github.io/NQCDynamics.jl/stable/api/NQCDynamics/nonadiabaticmoleculardynamics/"/><meta property="twitter:url" content="https://nqcd.github.io/NQCDynamics.jl/stable/api/NQCDynamics/nonadiabaticmoleculardynamics/"/><link rel="canonical" href="https://nqcd.github.io/NQCDynamics.jl/stable/api/NQCDynamics/nonadiabaticmoleculardynamics/"/><script data-outdated-warner 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href="../../../ensemble_simulations/">Ensemble simulations</a></li><li><a class="tocitem" href="../../../saving_loading/">Saving and loading</a></li><li><span class="tocitem">NQCModels.jl</span><ul><li><a class="tocitem" href="../../../NQCModels/overview/">NQCModels.jl</a></li><li><a class="tocitem" href="../../../NQCModels/analyticmodels/">Analytic model library</a></li><li><a class="tocitem" href="../../../NQCModels/ase/">ASE interface</a></li><li><a class="tocitem" href="../../../NQCModels/neuralnetworkmodels/">Neural network models</a></li><li><a class="tocitem" href="../../../NQCModels/frictionmodels/">Electronic friction models</a></li></ul></li><li><span class="tocitem">NQCDistributions.jl</span><ul><li><a class="tocitem" href="../../../NQCDistributions/overview/">NQCDistributions.jl</a></li></ul></li><li><span class="tocitem">Initial conditions</span><ul><li><a class="tocitem" href="../../../initialconditions/ebk/">Semiclassical EBK quantisation</a></li><li><a class="tocitem" href="../../../initialconditions/hamiltonian/">Thermal Hamiltonian Monte Carlo</a></li><li><a class="tocitem" href="../../../initialconditions/langevin/">Thermal Langevin dynamics</a></li><li><a class="tocitem" href="../../../initialconditions/metropolishastings/">Thermal Metropolis-Hastings Monte Carlo</a></li></ul></li><li><span class="tocitem">Dynamics simulations</span><ul><li><a class="tocitem" href="../../../dynamicssimulations/dynamicssimulations/">Introduction</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/classical/">Classical molecular dynamics</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/ehrenfest/">Ehrenfest molecular dynamics</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/fssh/">Fewest-switches surface hopping (FSSH)</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/langevin/">Classical Langevin dynamics</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/mdef/">Molecular dynamics with electronic friction (MDEF)</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/nrpmd/">Nonadiabatic ring polymer molecular dynamics (NRPMD)</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/rpmd/">Ring polymer molecular dynamics (RPMD)</a></li><li><a class="tocitem" href="../../../dynamicssimulations/dynamicsmethods/rpsh/">Ring polymer surface hopping (RPSH)</a></li></ul></li><li><span class="tocitem">Outputs and Analysis</span><ul><li><a class="tocitem" href="../../../output_and_analysis/intro/">Simulations outputs and analysis functions</a></li></ul></li><li><span class="tocitem">Examples</span><ul><li><a class="tocitem" href="../../../examples/reactive_scattering/">Reactive scattering from a metal surface</a></li><li><a class="tocitem" href="../../../examples/spinboson/">Ohmic spin-boson nonequilibrium population dynamics</a></li><li><a class="tocitem" href="../../../examples/threestatemorse/">Time-dependent populations with the ThreeStateMorse model</a></li><li><a class="tocitem" href="../../../examples/tully_scattering/">Scattering probabilities for TullyModelTwo</a></li></ul></li><li><a class="tocitem" href="../../../integration_algorithms/">Integration algorithms</a></li><li><span class="tocitem">Developer documentation</span><ul><li><a class="tocitem" href="../../../devdocs/diffeq/">DifferentialEquations.jl integration</a></li><li><a class="tocitem" href="../../../devdocs/models/">Implementing a new model</a></li><li><a class="tocitem" href="../../../devdocs/new_methods/">Contributing a new method</a></li></ul></li><li><span class="tocitem">API</span><ul><li><input class="collapse-toggle" id="menuitem-14-1" type="checkbox"/><label class="tocitem" for="menuitem-14-1"><span class="docs-label">NQCBase</span><i class="docs-chevron"></i></label><ul class="collapsed"><li><a class="tocitem" 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href="../numericutils/">Numerical utilities</a></li><li><a class="tocitem" href="../ringpolymers/">RingPolymers</a></li><li><a class="tocitem" href="../structure/">Structure</a></li><li><a class="tocitem" href="../timecorrelationfunctions/">TimeCorrelationFunctions</a></li></ul></li></ul></li><li><a class="tocitem" href="../../../references/">References</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><a class="docs-sidebar-button docs-navbar-link fa-solid fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a><nav class="breadcrumb"><ul class="is-hidden-mobile"><li><a class="is-disabled">API</a></li><li><a class="is-disabled">NQCDynamics</a></li><li class="is-active"><a href>NQCDynamics</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>NQCDynamics</a></li></ul></nav><div class="docs-right"><a class="docs-navbar-link" href="https://github.com/NQCD/NQCDynamics.jl" title="View the repository on GitHub"><span class="docs-icon fa-brands"></span><span class="docs-label is-hidden-touch">GitHub</span></a><a class="docs-navbar-link" href="https://github.com/NQCD/NQCDynamics.jl/blob/main/docs/src/api/NQCDynamics/nonadiabaticmoleculardynamics.md" title="Edit source on GitHub"><span class="docs-icon fa-solid"></span></a><a class="docs-settings-button docs-navbar-link fa-solid fa-gear" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-article-toggle-button fa-solid fa-chevron-up" id="documenter-article-toggle-button" href="javascript:;" title="Collapse all docstrings"></a></div></header><article class="content" id="documenter-page"><h1 id="NQCDynamics"><a class="docs-heading-anchor" href="#NQCDynamics">NQCDynamics</a><a id="NQCDynamics-1"></a><a class="docs-heading-anchor-permalink" href="#NQCDynamics" title="Permalink"></a></h1><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="NQCDynamics.Simulation-Union{Tuple{T}, Tuple{M}, Tuple{Atoms{T}, NQCModels.Model, M}} where {M, T}" href="#NQCDynamics.Simulation-Union{Tuple{T}, Tuple{M}, Tuple{Atoms{T}, NQCModels.Model, M}} where {M, T}"><code>NQCDynamics.Simulation</code></a> — <span class="docstring-category">Method</span><span class="is-flex-grow-1 docstring-article-toggle-button" title="Collapse docstring"></span></header><section><div><pre><code class="language-julia hljs">Simulation(atoms::Atoms{T}, model::Model, method::M;
3+
temperature=0u&quot;K&quot;, cell::AbstractCell=InfiniteCell()) where {M,S,T}</code></pre><p>Simulation parameters that controls the types of atoms, interactions, dynamics method, temperature and simulation cell.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/NQCD/NQCDynamics.jl/blob/186c2d1a64af43c4bcacdcc4e67c8bd2b4472b1a/src/simulations.jl#L20-L26">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../initialconditions/">« InitialConditions</a><a class="docs-footer-nextpage" href="../numericutils/">Numerical utilities »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.7.0 on <span class="colophon-date" title="Wednesday 30 October 2024 14:48">Wednesday 30 October 2024</span>. Using Julia version 1.11.1.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

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