[DFTB-Plus-User] MD simulation with Plumed

[Jan Knaup]

Hi Simona and Bálint,

as far as I know, Plumed will by default always read an existing HILLS file
and add to it. The RESTART option affects other output files and possibly
the values of internal variables for methods like well-tempered
metadynamics.
The timestep and simulation time are taken from the code driving the MD,
i.e. you have to make sure to set the correct restart values there. The
behavior you want is probably achieved by adding RESTART at the top of the
plumed config file and setting DFTB+ to count the time step from where you
left off. Ir is important to have RESTART as the first option in your plued
file.


Jan M. Knaup                      | JanKnaup at gmail.com


Am Fr., 12. Juni 2020 um 09:48 Uhr schrieb Bálint Aradi <aradi at uni-bremen.de
>:

> 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
> >
> >
> >
> > Informativa sulla Privacy: http://www.unibs.it/node/8155
> >
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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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