Minimum image to periodic image

[João Henriques]

Dear users and developers,

Is it possible to calculate the minimum distance to the periodic image using the CVs presently included in PLUMED? I went through the documentation but didn't find any way of computing this using DISTANCE, for example.

Please let me know if I'm missing something rather obvious.

Thank you for your attention,
Best regards,

João

[Giovanni Bussi]

Hi,

you mean the closest belonging to the same molecule but from a different periodic image, right?

There is no way currently. It is also non trivial to implement. You would need to do this:

- make the molecule whole first

- compute distance with PBC between all pairs of atom *discarding the origin image* (this requires hacking the PBC class)

- take the minimum value.

What do you need it for?

Giovanni

[João Henriques]

​Hi Giovanni,

I understand. I don't need it for biasing purposes, so there's no point in spending the time and effort to code/"hack" it. I was just wondering if it was possible to calculate it "straight out of the box". I'll use gmx mindist -pi then.

Thank you!
Best regards,

João

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[Giovanni Bussi]

OK.

I added anyway an issue on github: https://github.com/plumed/plumed2/issues/356

Implementation is not very difficult, so it might be that someone will have time to do it at some point in the future

Giovanni

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