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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.
The text was updated successfully, but these errors were encountered:
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 keywordstarget_dens_a
andtarget_dens_b
.In case, I may help with testing, I would be very much open to assist.
The text was updated successfully, but these errors were encountered: