Solvate function doesn't support nn and np input

Becksteinlab / GromacsWrapper

GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).

https://gromacswrapper.readthedocs.org

GNU General Public License v3.0

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Solvate function doesn't support nn and np input #208

Open VOD555 opened 3 years ago

VOD555 commented 3 years ago

Related to https://github.com/Becksteinlab/MDPOW/pull/174 In gromacs, one can add a specific number of ions by using keywords nn and np. But in gromacs wrapper solvate function, ions only can be added with the keywords concentration. And concentration keywords only works with some specific water models.

jandom commented 12 months ago

@orbeckst i've had a quick look at this and this is indeed correct – there is no support in GromacsWrapper for passing the number of positive/negative ions directly. It could be added in. Do you think it's worth it? What's the next step here? The ticket is a bit old

orbeckst commented 12 months ago

Probably not worth it unless someone really needs it — certainly not urgent.

jandom commented 12 months ago

Should we close then? Or what's the best next step?

orbeckst commented 12 months ago

I am ok with leaving it open — it documents that it is not available yet.

It's also not a "won't fix" — it's just not a priority.