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cu_atomdata Struct Reference

#include <gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_types.h>


Nonbonded atom data - both inputs and outputs.

Public Attributes

int natoms
 number of atoms
int natoms_local
 number of local atoms
int nalloc
 allocation size for the atom data (xq, f)
float4 * xq
 atom coordinates + charges, size natoms
float3 * f
 force output array, size natoms
float * e_lj
 LJ energy output, size 1.
float * e_el
 Electrostatics energy input, size 1.
float3 * fshift
 shift forces
int ntypes
 number of atom types
int * atom_types
 atom type indices, size natoms
float2 * lj_comb
 sqrt(c6),sqrt(c12) size natoms
float3 * shift_vec
bool bShiftVecUploaded
 true if the shift vector has been uploaded

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