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improved best practive
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simongravelle committed Jan 8, 2024
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12 changes: 9 additions & 3 deletions docs/source/theory/best-practice.rst
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Expand Up @@ -23,7 +23,7 @@ Choosing the force field
of bulk water was measured as a function of the temperature
for three different water models:
:math:`\text{TIP4P}-\epsilon` :cite:`fuentes-azcatlNonPolarizableForceField2014`,
:math:`\text{SPC/E}-\epsilon` :cite:`berendsenMissingTermEffective1987`,
:math:`\text{SPC/E}` :cite:`berendsenMissingTermEffective1987`,
and :math:`\text{TIP3P}` :cite:`jorgensenComparisonSimplePotential1983`,

.. image:: ../figures/illustrations/bulk-water/experimental_comparison-dark.png
Expand All @@ -36,8 +36,14 @@ Choosing the force field

.. container:: figurelegend

Figure: Comparison between MD simulations and
experiments from :cite:`krynickiProtonSpinlatticeRelaxation1966, hindmanRelaxationProcessesWater2003`.
Figure: NMR relaxation time :math:`T_1` between MD simulations of bulk
water obtained with three different water models:
:math:`\text{TIP4P}-\epsilon` :cite:`fuentes-azcatlNonPolarizableForceField2014`,
:math:`\text{SPC/E}` :cite:`berendsenMissingTermEffective1987`,
and :math:`\text{TIP3P}` :cite:`jorgensenComparisonSimplePotential1983`.
Results are compared with experiments
from Krynicki et al. :cite:`krynickiProtonSpinlatticeRelaxation1966`
and from Hindman et al. :cite:`hindmanRelaxationProcessesWater2003`.

Simulation accuracy
-------------------
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