[CP2K:5296] HMC Question

[hut... at chem.uzh.ch]

Hi

there are two MC implementations in CP2K. They have a different
set of functionalities. See the regtests in ../tests/MC and
../tests/TMC for input examples.
MC simulations are difficult to run 'blck box'. Efficiency 
requires tuning of many parameters and possible implementations
of specialized moves.

regards

Juerg 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C              FAX   : ++41 44 635 6838
Universität Zürich                  E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 05/20/2014 06:32AM
Subject: [CP2K:5296] HMC Question

Hello all,

I'm interested in doing Hybrid Monte Carlo, using MD with empirical force fields to generate trial configurations for MC simulations using a density functional as the Hamiltonian. Is this functionality currently implemented in CP2K?

Thanks,
August  
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