... | @@ -35,7 +35,9 @@ To retrieve the properties of an atom, this `int` value needs to be used as an i |
... | @@ -35,7 +35,9 @@ To retrieve the properties of an atom, this `int` value needs to be used as an i |
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`x` and `f` are pointer to pointer since the second index in needed to split the magnitudes in XYZ components.
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`x` and `f` are pointer to pointer since the second index in needed to split the magnitudes in XYZ components.
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Function `PairLJCharmmCoulLong::compute` has an inner and an outer for loop.
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Function `PairLJCharmmCoulLong::compute` has an inner and an outer for loop.
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the outer loop (i-loop) iterates through all 32.000 atoms in the protein simulation, while the inner loop (j-loop) iterates through each atom `j` that is a neighbor of `i`.
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The outer loop (i-loop) iterates through all 32.000 atoms in the protein simulation, while the inner loop (j-loop) iterates through each atom `j` that is a neighbor of `i`.
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![flowchart](uploads/2c10a18b3cda9496b9eaed9e54e001db/flowchart.png)
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For each pair of atoms `i, j`, the algorithm first computes the distance between the two atoms, and if it is smaller than the cutoff distance,
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For each pair of atoms `i, j`, the algorithm first computes the distance between the two atoms, and if it is smaller than the cutoff distance,
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