[CP2K:3314] Re: hybrid monte carlo and cp2k

Alin Marin Elena alinm... at gmail.com
Thu Jun 23 12:19:10 CEST 2011


Hi Matt,

Thank you very much for you fast and detailed answer.
I read the HMC part from the paper that you suggested, thank you, it made some 
things clearer on what is implemented in cp2k...

> Good question.  HMC is something I've just recently implemented.  I've
> tested it to make sure it samples correctly, but I've noticed too that
> it's not the easiest to use, unless you happen to be the person who
> wrote the MC routines (and even then, new issues pop up sometimes).
they are not so bad... I just want to be sure that I do not miss things that 
can bite me later.

Is there any pilot study you can point me to for the 0.7 acceptance rate for 
the HMC? I know that the MC schemes efficiency tends to be connected with the 
acceptance rate.

What I want to sample is indeed a canonical ensemble. The MD part will be DFT, 
so now you may understand my worry on efficiency. 
My system is simple, 23 atoms I do not care about the molecules, so I created 
a topology file that puts all of them in one "macro-molecule". I attached my 
input files, so any feedback is much appreciated...


Now what I try to do... I try to use a metadynamics run with CV and forces 
coming from DFT. 
The acceptance hamiltonian is the one coming from the all system (atoms+CVs) 
but the trajectories for MD are evolved using only the physical forces.

I was wondering if that is possible to do it in the current state of cp2k or 
should I define my own type of dynamics?

regards,
Alin
-- 
 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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