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paper/basic_training.tex

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@@ -1010,7 +1010,7 @@ \subsubsection{Choosing an appropriate timestep}
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For all-atom simulations with constraints on the high-frequency bonds, timesteps can be commonly increased to 2 fs; coarse-grained simulations with particles of higher mass and smaller force constants can have much larger timesteps.
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After choosing a timestep, a test simulation should be run in the microcanonical ensemble to ensure that the choice of timestep yields dynamics that conserve energy.
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Methods also exist to increase the timestep beyond the limit imposed by the system's highest-frequency motion.
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Some examples of these enhanced timestepping algorithms are multiple-timestep methods which separately integrate high-frequency motion from low-frequency motion and schemes which repartition atomic masses to decrease the highest-frequency motion seen in the system\cite{Berne:1999:Molecular,Hopkins:2015:JCTC:Long}.
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Some examples of these enhanced timestepping algorithms include multiple-timestep methods which separately integrate high-frequency motion from low-frequency motion and schemes which repartition atomic masses to decrease the highest-frequency motion seen in the system\cite{Berne:1999:Molecular,Hopkins:2015:JCTC:Long}.
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\subsection{Long range electrostatics}

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