[gmx-developers] F_BONDS vs F_CONSTR

Vedran Miletić rivanvx at gmail.com
Wed Nov 25 14:33:04 CET 2015

Sorry, just looked deeper into this and noticed it depends on
constraints = all-bonds option in .mdp.

I would expect both to contain the same data? Is it written in one
place for convenience or performance reasons, or is it something else


2015-11-25 14:00 GMT+01:00 Vedran Miletić <rivanvx at gmail.com>:
> Hello,
> I noticed that bonds are sometimes stored in
> top_global->moltype->ilist[F_CONSTR] instead of
> top_global->moltype->ilist[F_BONDS], What causes this?
> Regards,
> Vedran
> --
> Vedran Miletić
> http://vedranmileti.ch/

Vedran Miletić

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