From owner-chemistry@ccl.net Thu May 18 07:57:00 2006
From: "Nathan Scott scottjn_+_gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: QM/MM computational cost?
Message-Id: <-31774-060517104442-10910-T6e7N3FE/I0xmQSJ/bwuvg!^!server.ccl.net>
X-Original-From: "Nathan Scott" <scottjn^gmail.com>
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Date: Wed, 17 May 2006 09:41:30 -0400
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Sent to CCL by: "Nathan Scott" [scottjn(!)gmail.com]

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Greetings CCLers.  Can anyone point me to a reference discussing the
computational cost of QM/MM simulations and how it scales with size of the
components?  I have some experience with quantum chemistry simulations, as
well as molecular dynamics simulations, but I'm new to QM/MM and am being
asked as part of a proposal I'm writing to discuss the computational cost o=
f
the calculations I want to do.  Right now the plan is to solvate a simple 6
atom quantum mechanical system with approximately 1000 TIP4P water
molecules.


Thanks in advance for any help you can provide.

J. Nathan Scott
Graduate Student
University of Pennsylvania
Biochemistry and Molecular Biophysics Graduate Group
Work Phone: +1.215.898.8783

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Greetings CCLers.&nbsp; Can anyone point me to a reference discussing the c=
omputational cost of QM/MM simulations and how it scales with size of the c=
omponents?&nbsp; I have some experience with quantum chemistry simulations,=
 as well as molecular dynamics simulations, but I'm new to QM/MM and am bei=
ng asked as part of a proposal I'm writing to discuss the computational cos=
t of the calculations I want to do.&nbsp; Right now the plan is to solvate =
a simple 6 atom quantum mechanical system with approximately 1000 TIP4P wat=
er molecules.
<br><br><br>Thanks in advance for any help you can provide.<br><br>J. Natha=
n Scott<br>Graduate Student<br>University of Pennsylvania<br>Biochemistry a=
nd Molecular Biophysics Graduate Group<br>Work Phone: +1.215.898.8783<br>

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