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Add bib file, fix typo.
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paper/basic_training.bib

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@@ -6,21 +6,37 @@ @misc{LemkulTutorials
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lastchecked = "25.10.2017"
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}
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@article{Ross:2018:J.Phys.Chem.B,
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title = {Biomolecular {{Simulations}} under {{Realistic Macroscopic Salt Conditions}}},
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volume = {122},
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issn = {1520-6106},
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doi = {10.1021/acs.jpcb.7b11734},
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number = {21},
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journal = {J. Phys. Chem. B},
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author = {Ross, Gregory A. and Rustenburg, Ari\"en S. and Grinaway, Patrick B. and Fass, Josh and Chodera, John D.},
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month = may,
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year = {2018},
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pages = {5466-5486}
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}
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@misc{AmberBeginner,
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author = "Madej, Benjamin and Walker, Ross",
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title = "AMBER Tutorial B0: An Introduction to Molecular Dynamics Simulations Using AMBER",
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url = "http://ambermd.org/tutorials/basic/tutorial0/index.html",
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lastchecked = "25.10.2017"
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}
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@book{LeachBook,
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@book{LeachBook,
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author = "Leach, Andrew R.",
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title = "Molecular Modelling: Principles and Applications",
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year = "2001",
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publisher = "Pearson Education Limited",
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address = "Essex, England",
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edition = "Second"
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}
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}
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@misc{ShellNotes,
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author = "Shell, M. Scott",
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year = {1995},
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doi = {10.1063/1.470117},
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URL = {
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URL = {
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https://doi.org/10.1063/1.470117
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},
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eprint = {
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eprint = {
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https://doi.org/10.1063/1.470117
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publisher={ACS Publications}
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}
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@book{ShellBook,
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@book{ShellBook,
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author = "Shell, M. Scott",
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title = "Thermodynamics and Statistical Mechanics: An Integrated Approach",
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year = "2015",
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publisher = "Cambridge University Press"
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}
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}
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@book{Schlick:2010:,
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address = {New York},
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year = {2018},
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doi = {10.1063/1.5029463},
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paper/basic_training.pdf

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paper/basic_training.tex

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\begin{itemize}
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\item \textbf{Count the cost: } Think about what you know about the timescales of what you want to observe and determine whether it is tractable to simulate this given the size of your system, your computational resources, and the expense of the simulation. Would the questions you want to answer be better addressed a different way?
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\item Pick the desired ensemble ($NVT$, $NPT$, $NVE$, $\mu VT$)\footnote{For mixtures, the semi-grand ensemble (or osmotic ensemble) may be of interest, where the number of particles if fixed but their identities can change~\cite{allen_computer_2017} allowing, e.g., a constant chemical potential for salt ions to be maintained~\cite{Ross:2018:J.Phys.Chem.B}}
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\item Pick the desired ensemble ($NVT$, $NPT$, $NVE$, $\mu VT$)\footnote{For mixtures, the semi-grand ensemble (or osmotic ensemble) may be of interest, where the number of particles is fixed but their identities can change~\cite{allen_computer_2017} allowing, e.g., a constant chemical potential for salt ions to be maintained~\cite{Ross:2018:J.Phys.Chem.B}}
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\item Determine reference states that you are trying to emulate/discover.
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\item What temperature, pressure, etc. are you interested in?
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\item What force field properly describes your system?

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