#include <gromacs/topology/forcefieldparameters.h>
Struct that holds all force field parameters for the simulated system.
int |
numTypes () const |
| Returns the number of function types, which matches the number of elements in iparams. | |
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:
- src/gromacs/topology/forcefieldparameters.h
Read more here: Source link