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runner.setup() does not accept target density for system #71

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Clownshift opened this issue Aug 8, 2024 · 0 comments
Open

runner.setup() does not accept target density for system #71

Clownshift opened this issue Aug 8, 2024 · 0 comments

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@Clownshift
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Clownshift commented Aug 8, 2024

Hi Devs,

I noticed that the solvent boxes in absolv are always prepared with the same density, independent of the chosen solvent.

I found that absolv.setup.setup_system() would generally accept a target density for the solvent box. However, absolv.runner.setup() (which is the function that calls .setup.setup_system()) does not accept this argument.
(For clarity: .setup() calls a function _setup_solvent, which then calls .setup.setup_system()` here: line67)

As a results, users may not influence the density of the box that is assembled. I think it would be great to provide the possibility to influence this target density somehow, because depending on the solvent of interest the default value may actually be quite far off.

I have two suggestions, how to do that:
Either the target densities will be additional arguments for .runner.setup(). I guess that would be somewhat consistent.
Alternatively, (and I think that would be the better option), absolv.config.System() may accepttwo additiona keywords target_dens_a and target_dens_b.

In case, I may help with testing, I would be very much open to assist.

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