Gromacs
2024.4
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#include <gromacs/nbnxm/grid.h>
The physical dimensions of a grid.
Public Attributes | |
rvec | lowerCorner |
The lower corner of the (local) grid. | |
rvec | upperCorner |
The upper corner of the (local) grid. | |
rvec | gridSize |
The physical grid size: upperCorner - lowerCorner. | |
real | atomDensity |
An estimate for the atom number density of the region targeted by the grid. | |
real | maxAtomGroupRadius |
The maximum distance an atom can be outside of a cell and outside of the grid. | |
real | cellSize [DIM-1] |
Size of cell along dimension x and y. | |
real | invCellSize [DIM-1] |
1/size of a cell along dimensions x and y | |
int | numCells [DIM-1] |
The number of grid cells along dimensions x and y. | |