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

[Mark Abraham]

Hi,

OK, that sounds good. I ran your speedyshare files just fine with 4.6.7, so
I think you are not using the files you think you are using.

Mark

On Mon, Aug 10, 2015 at 10:30 AM Dawid das <addiw7 at googlemail.com> wrote:

> Well, the *itp file says:
>
> #ifdef FLEXIBLE
>
> and there is bunch of lines defining proper parameters, so I assumed this
> is it.
>
> 2015-08-10 6:26 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:
>
> > You've *tried* to use flexible water. But does your water itp file
> *have* a
> > flexible implementation that your approach will trigger?
> >
> > Mark
> >
> > On Sun, 9 Aug 2015 19:42 Dawid das <addiw7 at googlemail.com> wrote:
> >
> > > 2015-08-09 18:27 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:
> > >
> > > >
> > > > Justin's advice is true only if your water topology has a flexible
> > > > implementation. Check it
> > >
> > >
> > >
> > > Yes, I do use flexible water and still this causes problem.
> > > --
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