#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 |
1.3.4