From owner-chemistry@ccl.net Tue Nov 20 13:20:01 2012 From: "Sanjay Bharathwaj computationalchemist-.-gmail.com" To: CCL Subject: CCL: cpmd and bomd Message-Id: <-47890-121120131902-32534-2Qergr/O4i9bYJNCuk4H3w^_^server.ccl.net> X-Original-From: Sanjay Bharathwaj Content-Type: multipart/alternative; boundary=f46d044282106179f804cef144c9 Date: Tue, 20 Nov 2012 19:18:56 +0100 MIME-Version: 1.0 Sent to CCL by: Sanjay Bharathwaj [computationalchemist::gmail.com] --f46d044282106179f804cef144c9 Content-Type: text/plain; charset=ISO-8859-1 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. Sincerely Sanjay -- Regards, Dr. Sanjay Bharathwaj Kumar, Dharmendra Institute of Technology, India. --f46d044282106179f804cef144c9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello=A0colleagues,

I am a beginner for molecular dynami= cs and working
to find the differences between BOMD and CPMD tech= niques.

Could anyone explain in simple words how d= o they differ
and especially the=A0Hamiltonian and the plus and minus of each.=A0

I would like to ask you all, if you have any worked = out
example=A0of doing MD manually for=A0at least=A0simple system= s with 2-3 atoms
and if you can share with me, it=A0helps me to understand the mathemat= ics better.

Sincerely
Sanjay
<= br>

--
Regards,
Dr. Sanjay Bharathwaj Kumar= ,
Dharmendra Institute of Technology,
India.
--f46d044282106179f804cef144c9--