[DFTB-Plus-User] MD simulation with Plumed

[Simone Ghidinelli]

Dear Bálint,

Thanks for the answer. I tried the restart keyword in Plumed.
The column of time in the COLVAR file starts again from zero time, as well
in the HILLS file, instead the bias potential deposited restarts from the
last values of the previous simulation (see an example below)
I am still trying to figure out if everything is okay.





*249.999000 0.734731 411.630241 250.000000 0.740089 411.685477#! FIELDS
time phi metad.bias 0.000000 -1.024012 399.591716 0.001000 -1.021786
399.541410*

Best regards
Simone

Il giorno ven 12 giu 2020 alle ore 09:48 Bálint Aradi <aradi at uni-bremen.de>
ha scritto:

> Dear Simone,
>
> I have to admit, I have never tried to run restarted simulations with
> PLUMED. However, it seems, that PLUMED has a kind of restart option:
>
> https://www.plumed.org/doc-v2.5/user-doc/html/_r_e_s_t_a_r_t.html
>
> Please check, whether it is the right one for you. I'd test, whether
> restarting the DFTB+ MD on the DFTB+ side as usual and adding the
> RESTART option into the PLUMED it makes it work.
>
> Best regards,
>
> Bálint
>
>
> On 09.06.20 14:03, Simone Ghidinelli wrote:
> > Dear developers/users,
> >
> > I ran a metadynamics simulation in DFTB+ with Plumed.
> >
> > I would like to restart the simulation with some changes in the
> parameters of the Gaussian.
> >
> > Is it possible to restart the simulation without losing the potential
> already deposited?
> >
> > Thanks
> >
> > Best regards,
> >
> > Simone
> >
> >
> >
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> >
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> >
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
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