#include <vatom.h>
Data Fields | |
double | position [3] |
double | radius |
double | charge |
double | partID |
double | epsilon |
int | id |
char | resName [VMAX_RECLEN] |
char | atomName [VMAX_RECLEN] |
|
Atom name from PDB/PDR file |
|
Atomic charge |
|
Epsilon value for WCA calculations |
|
Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array |
|
Partition value for assigning atoms to particular processors and/or partitions |
|
Atomic position |
|
Atomic radius |
|
Residue name from PDB/PQR file |