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gmx_pme_comm_n_box_t Struct Reference

#include <gromacs/ewald/pme_pp_communication.h>

Description

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
 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: