[CP2K:4200] cpmd and bomd
hut... at pci.uzh.ch
hut... at pci.uzh.ch
Wed Nov 21 10:01:08 UTC 2012
Hi
we discuss many of these questions in
Ab initio Molecular Dynamics, Dominik Marx and Jürg Hutter, Cambridge University Press, 2009
Car-Parrinello molecular dynamics, Jürg Hutter, Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 604-612 (2012)
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Sanjay Bharathwaj
Sent by: cp... at googlegroups.com
Date: 11/20/2012 07:28PM
Subject: [CP2K:4200] cpmd and bomd
Hello colleagues,
I am a beginner for molecular dynamics and working
to find the differences between BOMD and CPMD techniques.
Could anyone explain in simple words how do they differ
and especially the Hamiltonian and the plus and minus of each.
I would like to ask you all, if you have any worked out
example of doing MD manually for at least simple systems with 2-3 atoms
and if you can share with me, it helps me to understand the mathematics better.
Sincerelysanjay
--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.
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