[DFTB-Plus-User] MD simulation with Plumed

[Bálint Aradi]

Dear Simone,

good to hear, that it may work! In case it does, would you be interested
to make a pull request on github to include this information into the
DFTB+ manual?

Best regards,

Bálint


On 12.06.20 10:54, Simone Ghidinelli wrote:
> 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 <mailto: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
>     >
>     >
>     >
>     > Informativa sulla Privacy: http://www.unibs.it/node/8155
>     >
>     > _______________________________________________
>     > DFTB-Plus-User mailing list
>     > DFTB-Plus-User at mailman.zfn.uni-bremen.de
>     <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>     >
>     https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>     >
> 
> 
>     -- 
>     Dr. Bálint Aradi
>     Bremen Center for Computational Materials Science, University of Bremen
>     http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> 
> 
>     _______________________________________________
>     DFTB-Plus-User mailing list
>     DFTB-Plus-User at mailman.zfn.uni-bremen.de
>     <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>     https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 
> 
> 
> Informativa sulla Privacy: http://www.unibs.it/node/8155
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20200612/e1996353/attachment.sig>