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gmx_slabdata Struct Reference

Description

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.
 
realweight
 The weight for each atom.
 

Member Data Documentation

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.


The documentation for this struct was generated from the following file: