[gmx-developers] F_BONDS vs F_CONSTR

[Vedran Miletić]

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
entirely?

Regards,
Vedran

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
http://vedranmileti.ch/