 |
PARTN
: Hirshfield partitioning
|
SITE
|
atom parameters, fractional
coordinates |
|
PARTN
|
Option
|
Code
|
Arg
|
|
Def
|
| |
weighting function |
density
|
|
promolecular density |
|
| |
|
potential
|
|
promolecular potential |
|
| |
inclusion region |
border
|
n
|
max edge distance (Å) |
6
|
| |
atom range |
contact
|
n
|
max atom distance (Å) |
6
|
| |
partition type |
fragment
|
|
single atom contribution |
|
| |
|
entire
|
|
symmetry equiv. contribution |
|
|
site
|
1 |
atom label |
|
| |
2-4 |
fractional coordinates x, y, z if fragment
partitioning |
|
|
