[CP2K:3714] why energies the same?

Chetan Mahajan cheta... at gmail.com
Tue Jan 24 21:07:45 CET 2012


Hi Teo

Yeah, you are right! My lowest difference is 0.162 H and it is significant
when I convert to kcal/mol. I was just not sure how to rate the
significance of these numbers when nuclear configurations are changing
quite a bit. Now I know even these differences matter.

Thanks
Chetan

On Tue, Jan 24, 2012 at 1:32 PM, Teodoro Laino <teodor... at gmail.com>wrote:

> Hi Cheta,
>
> "around -3128 Hartree [..]" means almost nothing. Keep in mind that 1 H is
> a huge quantity, so differences of 0.1 are still pretty significant.
> Of course there is always the (remote) possibility that you have some
> errors in your input files. Unfortunately, that's only speculation, unless
> you do not share them with all the Folks here...
>
> Cheers
> Teo
>
> On Jan 24, 2012, at 8:22 PM, Chetan Mahajan wrote:
>
> > Hi Folks
> >
> > I am new to this field, learning it. We are carrying out AIMD
> simulations using cp2k of water solvated acidic-basic membrane systems. I
> have a question as follows:
> >
> > For three different configurations of atomic nuclei, initial potential
> energy as calculated by cp2k is almost same around -3128 Hartree.
> >
> > These configurations are
> >
> > 1. Configuration at the end of classically equilibrating the system with
> DREIDING hydrogen bonding potential ON
> > 2. Configuration at the end of classically equilibrating the system with
> such potential OFF
> > 3. Initial configuration BEFORE any classical equilibration.
> >
> > Isn't the potential energy supposed to vary with change in nuclear
> positions?
> > If case 1 and 2 are same, fine a possibility, but even case 3 is same,
> which is very strange. It's a system completely away from classical
> equilibrium.
> > Thanks
> > Chetan
> >
> > --
> > Chetan V Mahajan
> > PhD candidate, Ganesan Group
> > Department of Chemical Engineering
> > The University of Texas at Austin
> >
> >
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-- 
Chetan V Mahajan
PhD candidate, Ganesan Group
Department of Chemical Engineering
The University of Texas at Austin
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