gmx_ffparams_t Struct Reference

#include <gromacs/topology/forcefieldparameters.h>

Description

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.

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

• api/legacy/include/gromacs/topology/forcefieldparameters.h