[CP2K:5296] HMC Question

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed May 21 07:44:10 UTC 2014


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.


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

-----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?

 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.

More information about the CP2K-user mailing list