[CP2K:4068] Replica-Exchange Molecular Dynamics

Janos...@googlemail.com janos... at gmail.com
Mon Oct 1 14:17:07 CEST 2012


Hi Alin, 

Thank you for the fast response and the scripts. It is going to help a lot.

Janos

2012. október 1., hétfő 13:03:54 UTC+2 időpontban Alin Marin Elena a 
következőt írta:
>
>  Hi Janos,
>
>  
>
> Here it is... this is a dirty script I wrote for pt.
>
> it is bash and python... and of course you will have to adapt for your 
> purpose.
>
>  
>
> regards,
>
> Alin
>
>  
>
>  
>
> On Friday 28 Sep 2012 07:52:02 Jano... at googlemail.com <javascript:>wrote:
>
> Dear All!
>
>
> Is there anyway to perform REMD with CP2K? Either by the program if I 
> missed it, or by applying some external ready to use script/program?
>
>
> Best wishes,
>
>
> Janos 
>
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> -- 
>
> Without Questions there are no Answers!
>
> ______________________________________________________________________
>
> Alin Marin ELENA
>
> Advanced Molecular Simulation Research Laboratory
>
> School of Physics, University College Dublin
>
> ----
>
> Ardionsamblú Móilíneach Saotharlann Taighde
>
> Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath
>
>  
>
>
> -----------------------------------------------------------------------------------
>
> http://alin.elenaworld.net
>
> ______________________________________________________________________
>
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