[CP2K:4068] Replica-Exchange Molecular Dynamics

Alin M Elena alinm... at gmail.com
Mon Oct 1 13:03:48 CEST 2012


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 Janos... at googlemail.com 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

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