From owner-chemistry@ccl.net Thu May 18 10:36:01 2006 From: "neeraj misra misraneeraj^gmail.com" To: CCL Subject: CCL: QM/MM computational cost? Message-Id: <-31777-060518100124-5363-ZEtApOORuJwEnBkHTw+nog**server.ccl.net> X-Original-From: "neeraj misra" Content-Type: multipart/alternative; boundary="----=_Part_3117_12196256.1147960879086" Date: Thu, 18 May 2006 19:31:19 +0530 MIME-Version: 1.0 Sent to CCL by: "neeraj misra" [misraneeraj|*|gmail.com] ------=_Part_3117_12196256.1147960879086 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Nathan, I am writing a paper on MM/QM calculations on a biomolecule.I can tell you it involves hell of a time. On 5/18/06, Nathan Scott scottjn_+_gmail.com wrote: > > Sent to CCL by: "Nathan Scott" [scottjn(!)gmail.com] > > ------=_Part_73405_27921155.1147873290092 > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > 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 > > ------=_Part_73405_27921155.1147873290092 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Greetings CCLers.  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?  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.  Right now the plan is to solvate > = > a simple 6 atom quantum mechanical system with approximately 1000 TIP4P > wat= > er molecules. >


Thanks in advance for any help you can provide.

J. > Natha= > n Scott
Graduate Student
University of Pennsylvania
Biochemistry > a= > nd Molecular Biophysics Graduate Group
Work Phone: +1.215.898.8783
> > ------=_Part_73405_27921155.1147873290092--> > > > -- Neeraj Misra PhD Assoc.Prof in Physics Lucknow University 226007 Phone 0522-2740410 (O) 0522-3253647 (R) ------=_Part_3117_12196256.1147960879086 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline
Hi Nathan,
                 I am writing a paper on MM/QM calculations on a biomolecule.I can tell you it involves hell of a time.

 
On 5/18/06, Nathan Scott scottjn_+_gmail.com <owner-chemistry-,-ccl.net> wrote:
Sent to CCL by: "Nathan Scott" [scottjn(!)gmail.com]

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Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

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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Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

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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--
Neeraj Misra PhD
Assoc.Prof in Physics
Lucknow University 226007
Phone 0522-2740410 (O)
           0522-3253647 (R) ------=_Part_3117_12196256.1147960879086--