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gmx_pme_comm_n_box_t Struct Reference

#include <gromacs/ewald/pme-pp-communication.h>


Helper struct for PP-PME communication of parameters.

The contents are communicated over MPI in memcpy style, so should remain suitable for that.

Public Attributes

int natoms
 Number of atoms.
matrix box
int maxshift_x
 Maximum shift in x direction.
int maxshift_y
 Maximum shift in y direction.
real lambda_q
 Free-energy lambda for electrostatics.
real lambda_lj
 Free-energy lambda for Lennard-Jones.
unsigned int flags
 Control flags.
int64_t step
 MD integration step number.
ivec grid_size
 Used in PME grid tuning.
real ewaldcoeff_q
real ewaldcoeff_lj

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