IntraDistance (Module)
Calculate a site-site distance histogram within molecules
Overview
The IntraDistance module calculates a distance histogram between two sites A and B over a defined distance range. The function is calculated only between sites existing on the same molecule.
Options
Targets
| Keyword |
Arguments |
Default |
Description |
Configuration |
Configuration |
– |
Required
Specifies the configuration on which to operate. |
Control
| Keyword |
Arguments |
Default |
Description |
Sites
| Keyword |
Arguments |
Default |
Description |
SiteA |
Site ... |
– |
Specify site(s) which represent ‘A’ in the interaction A-B. |
SiteB |
Site ... |
– |
Specify site(s) which represent ‘B’ in the interaction A-B. |
Ranges
| Keyword |
Arguments |
Default |
Description |
DistanceRange |
double
double
double |
0.0
10.0
0.05 |
Range (min, max, bin width) of A-B distance binning. |
Export
| Keyword |
Arguments |
Default |
Description |
Export |
Data1DFileAndFormat |
– |
File format and file name under which to save calculated A-B histogram data. |