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Virtual Sites Relative can dangle #3663

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fweik opened this issue Apr 14, 2020 · 0 comments
Open

Virtual Sites Relative can dangle #3663

fweik opened this issue Apr 14, 2020 · 0 comments

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@fweik
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fweik commented Apr 14, 2020

If the reference particle of a virtual site is removed, and virtual sites relative is enabled, this leaves the system in an invalid state, and it will crash on next propagation. I think the straight forward solution for
this turning virtual sites relative into a bond, at least internally. There is already a mechanism in
place that removes dangling bonds on particle removal. This would also make this more consistent
with e.g. rattle + we would get per particle virtual sites implementations out of the box. @RudolfWeeber any thoughts on this?

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