[gmx-users] None constraints and l-bfgs.

[Mark Abraham]

Hi,

Justin's advice is true only if your water topology has a flexible
implementation. Check it.

Mark

On Sun, 9 Aug 2015 17:41 Dawid das <addiw7 at googlemail.com> wrote:

> Dear Justin,
>
> I still have problems with performing l-bfgs minimization.
> I use
>
> constraints              = none ; no constraints
> define                   = -DFLEXIBLE
>
> in my *mdp file and in *top file there is nothing related to constraints.
> I still get this error that l-bfgs and constraints are not implemented.
> What am I missing?
>
> Dawid Grabarek
>
>
> 2015-07-29 13:32 GMT+01:00 Dawid das <addiw7 at googlemail.com>:
>
> >
> > 2015-07-29 12:36 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
> >
> >> To turn that off you would need "define = -DFLEXIBLE" but you should
> >> subsequently re-minimize with constraints to avoid weird geometries.
> >
> >
> >
> > I forgot about it. Thank you!
> >
> > Dawid Grabarek
> >
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