Compute minimum distance from an image

Open GiovanniBussi opened this issue 7 years ago • 1 comments

This is something proposed on the mailing list. It's not so difficult to implement. Having the possibility to bias it would give a way to avoid interactions with periodic images in cases where a molecule can significantly change its shape.

Gromacs does something similar with gmx mindist -pi. Notice that gromacs can only do it for analysis (no bias).

Mar 29 '18 12:03 GiovanniBussi

Just to mention that this was mentioned as a possibly useful features at CECAM 2023 event.

Jul 06 '23 15:07 GiovanniBussi