Fill cell
Description
This function fills the cell with copies of other components or systems. For more details on the algorithm, refer to the documentation for create and fill cell. In this case, the process starts with a non-empty cell.
Latest version
Allowed number of parents: 2 or 3
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Parent system
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System to insert
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System to insert
| Parameter | Description | Value type | Value restrictions | Default value | Units |
|---|---|---|---|---|---|
Total number of components |
The number of components to insert. We have one entry for each parent component (max2) |
int |
≥0 |
0 |
N/A |
Orientation |
The orientation of the components to be inserted |
selector |
random, regular |
random |
N/A |
Position |
The position within the cell where the components shall be inserted |
selector |
random, spacefilling |
random |
N/A |
Minimal distance between atoms |
Minimal distance between two inserted components. |
float |
>0 |
2.0 |
Angstrom |
Periodic boundary conditions |
Indicates whether we have periodic boundary conditions in x, y and z |
boolean |
true, False |
[True, True,True] |
N/A |
Seed for random generation |
The seed used in the random generator, -1 can be selected for a random seed |
int |
>-1 |
123 |
N/A |
Enable minimization |
Indicates if a GROMACS energy minimization should be performed to increase the insertion success rate |
boolean |
True, False |
False |
N/A |