From owner-chemistry@ccl.net Tue Nov 20 13:20:01 2012
From: "Sanjay Bharathwaj computationalchemist-.-gmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: cpmd and bomd
Message-Id: <-47890-121120131902-32534-2Qergr/O4i9bYJNCuk4H3w^_^server.ccl.net>
X-Original-From: Sanjay Bharathwaj <computationalchemist**gmail.com>
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Date: Tue, 20 Nov 2012 19:18:56 +0100
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Sent to CCL by: Sanjay Bharathwaj [computationalchemist::gmail.com]
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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.

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Hello=A0colleagues,<div><br></div><div>I am a beginner for molecular dynami=
cs and working</div><div>to find the differences between BOMD and CPMD tech=
niques.</div><div><br></div><div>Could anyone explain in simple words how d=
o they differ</div>
<div>and especially the=A0Hamiltonian and the plus and minus of each.=A0</d=
iv><div><br></div><div>I would like to ask you all, if you have any worked =
out</div><div>example=A0of doing MD manually for=A0at least=A0simple system=
s with 2-3 atoms</div>
<div>and if you can share with me, it=A0helps me to understand the mathemat=
ics better.</div><div><br></div><div>Sincerely</div><div>Sanjay</div><div><=
br></div><div><div><br></div>-- <br>Regards,<br>Dr. Sanjay Bharathwaj Kumar=
,<br>
Dharmendra Institute of Technology,<br>India.<br>
</div>

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