Gromacs
2024.4
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#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. | |