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gmx_ffparams_t Struct Reference

#include <gromacs/topology/forcefieldparameters.h>


Struct that holds all force field parameters for the simulated system.

Public Member Functions

int numTypes () const
 Returns the number of function types, which matches the number of elements in iparams.

Public Attributes

int atnr = 0
 The number of non-bonded atom types.
std::vector< t_functype > functype
 The function type per type.
std::vector< t_iparams > iparams
 Force field parameters per type.
double reppow = 0
 The repulsion power for VdW: C12*r^-reppow.
real fudgeQQ = 0
 The scaling factor for Coulomb 1-4: f*q1*q2.
gmx_cmap_t cmap_grid
 The dihedral correction maps.

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