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ATB-UQ / PyThinFilm

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What parameters do I need to change if I want to delete the solvent faster #10

Closed kkivg closed 9 months ago

kkivg commented 10 months ago

What parameters do I need to change if I want to delete the solvent faster I ran a 10ns MD test case and couldn't see the process of solvent removal

kkivg commented 10 months ago

The main operating parameters used in the src/PyThinFilm/test/solvent_accel_test.yml

ssande7 commented 10 months ago

The deposition_log files will tell you about solvent removal (which region it happened in, how many molecules were deleted, etc). Removal should normally be slow to avoid artificially changing the density profile of the surface film.

The solvent removal rate is number / run_time, so you can increase number (in the solvent_delete section) to delete more solvent molecules per cycle. Depending on the volume of the region you delete from, you may also need to reduce min_separation (otherwise it will stop trying if it can't find sufficiently distant molecules to delete).

You should be careful with both of these settings though to make sure you don't create a region with artificially low solvent content.