[gmx-developers] F_BONDS vs F_CONSTR

[Mark Abraham]

Hi,

You can have explicit [constraints] in the topology (see chapter 5 of
reference manual), or generate them via the .mdp option constraints = ...
(which converts bonds and/or angles to constraints). [settles] are a
specific optimization of constraints for water, of course.

Mark

On Wed, Nov 25, 2015 at 2:01 PM Vedran Miletić <rivanvx at gmail.com> wrote:

> 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/
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