Gromacs
2025.0-dev-20241102-0112628
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Enforced rotation / flexible: determine the angle of each slab.
Public Attributes | |
int | nat |
Number of atoms belonging to this slab. | |
rvec * | x |
The positions belonging to this slab. More... | |
rvec * | ref |
Same for reference. | |
real * | weight |
The weight for each atom. | |
rvec* gmx_slabdata::x |
The positions belonging to this slab.
In general, this should be all positions of the whole rotation group, but we leave those away that have a small enough weight.