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However, here, because we use point charge electrostatics, $\rho$ is a set of delta functions.
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The Ewald method is based on (temporarily) replacing the point charge distributions by smooth charge distributions in order to apply existing numerical techniques to solve this partial differential equation (PDE).
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The most common smooth function used in Ewald method is the Gaussian distribution, although other distributions have been used as well.
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The most common smooth function used in the Ewald method is the Gaussian distribution, although other distributions have been used as well.
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Thus the overall charge distribution is divided into a short-range or ``direct space'' component ($\rho^{sr}$) involving the original point charges screened by the Gaussian-distributed charge of the same magnitude (Figure~\ref{fig:screening}) but opposite sign, and a long-range component involving Gaussian-distributed charges of the original sign ($\rho^{lr}$).
The potential due to long-range charge interactions does not decay rapidly, and thus requires consideration of all periodic copies.
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This would pose severe problems if calculated via direct summation, but the smoothness of the charge $\rho^{lr}$ (and hence potential ($\phi^{lr}$) allows the use of fast PDE solvers.
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Specifically, while the sum is long-ranged in real space, taking the Fourier transform converts it into a sum in reciprocal space which is short-ranged in reciprocal space, damped by a factor $\exp{-k^2 \sigma^2/2}$ where $k$ is the reciprocal space vector and $\sigma$ is the width of the Gaussian.
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Specifically, while the sum is long-ranged in real space, taking the Fourier transform converts it into a sum in reciprocal space which is short-ranged in reciprocal space, damped by a factor $\exp\left(-k^2\sigma^2/2\right)$ where $k$ is the reciprocal space vector and $\sigma$ is the width of the Gaussian.
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The final term in Ewald summation is a so-called self term which gets subtracted out of the overall sum; it is calculated only once at the beginning of the simulation as it depends only on the charge magnitudes and not their positions.
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It also does not contribute to the force.
@@ -1148,7 +1148,7 @@ \subsubsection{Grid based Ewald summation}
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\begin{checklist}{Determine handling of cutoffs}
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\begin{itemize}
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\item As a general rule, electrostatics are long-range enough that either the cutoff needs to be larger than the system size (for finite systems) or
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periodicity is needed along with full treatment of long-range electrostatics (Section~\ref{sec:classical_electrostatics} % changed section ref since the folloing does not currently exist (Section~\ref{lr_electrostatics})
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periodicity is needed along with full treatment of long-range electrostatics (Section~\ref{sec:classical_electrostatics})% changed section ref since the folloing does not currently exist (Section~\ref{lr_electrostatics})
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\item Nonpolar interactions can often be safely treated with cutoffs of 1-1.5 nm as long as the system size is at least twice that, but long-range dispersion corrections may be needed (Section~\ref{sec:force_fields})
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