Dry system
Description
This node allows to slowly remove the solvent in order to emulate a drying process. The solvent is progressively removed during a number of cycles defined by the user. After every drying cycle, one equilibration simulation is automatically performed to compress the simulation cell and avoid the appereance of artificial holes that could hamper the performance of the simulations. The compression can be tuned to be isotropic or semiisotropic (x/y). It is possible to leave a residual amount of solvent.
Latest version
Allowed number of parents: 1
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Simulation cell containing solvent
| Parameter | Description | Value type | Value restrictions | Default value | Units |
|---|---|---|---|---|---|
Solvent name |
Component name of the solvent to be removed |
selector |
component type |
empty |
N/A |
Drying cycles |
Number of drying cycles |
integer |
>= 0 |
20 |
N/A |
Residual percentage |
The final residual percentage of solvent that is left at the end of the drying cycles. |
float |
>=0 |
0 |
% |
Compression pressure |
Pressure to compress the system after solvent removal in each drying cycle |
float |
>0 |
10 |
bar |
Compression mode |
Indicate how the simulation cell shall be compressed after each drying cycle |
selector |
isotropic, semiisotropic |
semiisotropic |
N/A |
Compression time |
Indicate the time of the compression simulation after each drying cycle |
integer |
>0 |
50 |
ps |
Time step |
Time step of the compression simulation |
floating |
0.01>= x >= 0 |
0.002 |
ps |