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

Dawid das addiw7 at googlemail.com
Mon Aug 10 11:30:44 CEST 2015


Hi,

O'right, I will take a closer look.
Thank you!

2015-08-10 10:11 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> 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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