Negative values of distance point plane

[Daniel_M]

Yes, of course there is sign, but what I am saying is that when
looking at the trajectory, the atom is always at the same side of the
plane. That is why I said that there were no apparent reasons for the
changes of sign.

Regards
Daniel


On Apr 1, 7:18 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Daniel,
>
> the colvar distance_point_plane has indeed a sign (which is of course
> arbitrary but the convention
> is kept identical through all the runs).
>
> It's like the X-axis when the plane is represented by the Y-Z plane. In
> this case you have negative values
> as well as positive ones (depending whether you are on the right or on
> the left of the plane).
> The FES is then reconstructed appropriately (keeping into account that
> there is a sign).
>
> Cheers
> Teo
>
> Daniel_M wrote:
> > Hello all,
>
> > I am doing a metadynamics run with two CV's, the first one is a
> > distance difference, and the second one is a distance form one atom to
> > the plane defined by another three atoms (distance_point_plane), and
> > in the restart file I get this:
>
> >        &SPAWNED_HILLS_POS
> >             -4.2713988616046992E+00    1.7692731063313687E+00
> >             -4.2415320702304804E+00    1.6823099667946908E+00
> >             -4.1197722933904597E+00    1.6400825985199678E+00
> >             -4.0211331086844284E+00   -1.7636635945478967E+00
> >             -4.0887529234851119E+00   -1.8119253111270353E+00
> >             -4.3118373674780779E+00   -1.8777540223261953E+00
> >             -4.5038606867087800E+00   -1.9127672598968923E+00
> >             -4.5467464488708362E+00   -1.8940504927990562E+00
> >             -4.4478669666377524E+00   -1.8071942971411046E+00
> >             -4.2782329931276726E+00   -1.6799394839899713E+00
> >             -4.0599453872710356E+00   -1.5353354404292809E+00
> >             -3.7256739864976223E+00   -1.4408969228377622E+00
> >             -3.2889301466304106E+00    1.5168333233130824E+00
> >             -3.3312107263224515E+00    1.6300531470526305E+00
> >             -3.9632834279171361E+00    1.8350661975684184E+00
> >             -4.7936175752581018E+00    2.0804316415464172E+00
> >             -5.3922491308119431E+00    2.2976355912785600E+00
> >             -5.6080480550074885E+00    2.4572528448822148E+00
> >             -5.4284540537686894E+00    2.5602508049566670E+00
> >             -4.9798068411401930E+00    2.6085576679914477E+00
> >             -4.3567044485888404E+00    2.5994868107989220E+00
> >             -3.7234913325899757E+00   -2.3902310570173584E+00
> >             -3.3239883518412294E+00    2.5195888354088920E+00
> >        &END SPAWNED_HILLS_POS
>
> > As you can see, in the second column the distance_point_plane takes
> > positives and negatives values with no apparent reason (and I have
> > checked the trajectory and the system behaviour is correct), so I
> > suposse that "internally" cp2k is treating these values as positive
> > values, but I don't know if this may be indicative of some more
> > important bug. And, in any case, I think that this will lead to
> > serious problems when reconstructing the FES if somebody tries to do
> > that without taking a look at the restart file previously.
>
> > Regards,
>
> > Daniel
>
> > ** I have been looking at the previous discussions and haven't found
> > anything about this. My apologies if this has been already discussed.