From owner-chemistry@ccl.net Tue Sep 24 07:21:01 2013 From: "Jeya vimalan jeyavimalan2k,,gmail.com" To: CCL Subject: CCL: Monte Carlo techniques Tutorial Message-Id: <-49194-130924071922-12564-1qTjoH9HG1/tn6GoA4Ur7Q*server.ccl.net> X-Original-From: Jeya vimalan Content-Type: multipart/alternative; boundary=001a11c2fed67d927e04e71f4e2d Date: Tue, 24 Sep 2013 13:19:13 +0200 MIME-Version: 1.0 Sent to CCL by: Jeya vimalan [jeyavimalan2k++gmail.com] --001a11c2fed67d927e04e71f4e2d Content-Type: text/plain; charset=ISO-8859-1 Dear CCLers, I am looking for a tutorial (or a code with the tutorial) that explains monte carlo techniques for a chemist, who wanted to perform some simulation on thin film deposition based on the parameters obtained from DFT. I am a beginner and wanted to move from DFT to such analytical methods, as i find it difficult to address the large scale problem using these expensive methods. Therefore any help or your suggestions would be appreciated. Vimala --001a11c2fed67d927e04e71f4e2d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear CCLers,

I am looking for a tutoria= l (or a code with the tutorial)
that explains monte carlo techniq= ues
for a chemist, who wanted to perform some simulation on thin = film deposition
based on the parameters obtained from DFT.=A0

I am a beginner and wanted to move from DFT to such analytical methods,
as i find it difficult to address the large scale problem using the= se expensive methods.

Therefore any help or your suggestions would be appreci= ated.=A0

Vimala



--001a11c2fed67d927e04e71f4e2d-- From owner-chemistry@ccl.net Tue Sep 24 10:33:01 2013 From: "John McKelvey jmmckel-*-gmail.com" To: CCL Subject: CCL: Linux X86 executable on x686 Message-Id: <-49195-130924103050-9075-n1ywajIocoI99flmOSqqKw**server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=047d7bb0394667231d04e721fbf9 Date: Tue, 24 Sep 2013 10:30:44 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel ~~ gmail.com] --047d7bb0394667231d04e721fbf9 Content-Type: text/plain; charset=ISO-8859-1 Hello, What might be the issues in getting a linux executable built on an X86 system to run on an X686 system, i.e.a 32bit executable on a 64bit system (say both are intel chip systems)? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel||gmail.com --047d7bb0394667231d04e721fbf9 Content-Type: text/html; charset=ISO-8859-1
Hello,

What might be the issues in getting a linux executable built on an X86 system to run on an X686 system, i.e.a 32bit executable on a 64bit system (say both are intel chip systems)?

Many thanks,

John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel||gmail.com
--047d7bb0394667231d04e721fbf9-- From owner-chemistry@ccl.net Tue Sep 24 11:07:00 2013 From: "Pranav Madhikar pmadhikar^^gmail.com" To: CCL Subject: CCL: Linux X86 executable on x686 Message-Id: <-49196-130924105421-17170-AH778h4Z10FjPYlXBZQR2A[A]server.ccl.net> X-Original-From: Pranav Madhikar Content-Type: multipart/alternative; boundary=bcaec548a385803bb504e7224fdb Date: Tue, 24 Sep 2013 10:54:15 -0400 MIME-Version: 1.0 Sent to CCL by: Pranav Madhikar [pmadhikar-.-gmail.com] --bcaec548a385803bb504e7224fdb Content-Type: text/plain; charset=ISO-8859-1 Hi John, There shouldn't be any issues. You do, however, need the package called ia32-libs installed on your 64-bit system to run 32-bit stuff. I recommend googling your distro + ia32-libs to find out how to install ia32-libs. In ubuntu you type "sudo apt-get install ia32-libs" into the terminal (without the quotes). Pranav On Tue, Sep 24, 2013 at 10:30 AM, John McKelvey jmmckel-*-gmail.com < owner-chemistry * ccl.net> wrote: > Hello, > > What might be the issues in getting a linux executable built on an X86 > system to run on an X686 system, i.e.a 32bit executable on a 64bit system > (say both are intel chip systems)? > > Many thanks, > > John > -- > John McKelvey > 10819 Middleford Pl > Ft Wayne, IN 46818 > 260-489-2160 > jmmckel]=[gmail.com > --bcaec548a385803bb504e7224fdb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi John,=A0

There shouldn't b= e any issues. You do, however, need the package called ia32-libs installed = on your 64-bit system to run 32-bit stuff. I recommend googling your distro= + ia32-libs to find out how to install ia32-libs.=A0

In ubuntu you type "sudo apt-get insta= ll ia32-libs" into the terminal (without the quotes).=A0

Pranav=A0

On Tue, Sep 24, 2013 at 10:30 AM, John McKelvey = jmmckel-*-gmail.com <= owner-chemistr= y * ccl.net> wrote:
Hello,
<= div>
What might be the issues in getting a linux exe= cutable built on an X86 system to run on an X686 system, i.e.a 32bit execut= able on a 64bit system (say both are intel chip systems)?

Many thanks,

John
--
John McKelvey
10819 Middleford Pl<= br>Ft Wayne, IN 46818
260-489-2160
jmmckel]=3D[gmai= l.com

--bcaec548a385803bb504e7224fdb-- From owner-chemistry@ccl.net Tue Sep 24 11:53:00 2013 From: "Roscioni O.M. omr_._soton.ac.uk" To: CCL Subject: CCL: dear CCLers. Message-Id: <-49197-130924115054-24994-nj9deOSQbf/UJc/7TjOj2A-#-server.ccl.net> X-Original-From: "Roscioni O.M." Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 24 Sep 2013 15:47:59 +0000 MIME-Version: 1.0 Sent to CCL by: "Roscioni O.M." [omr_+_soton.ac.uk] Dear Salma, I advise you to look for specific courses on molecular orbital theory, as you cannot gain a proper understanding of the subject by only relying on help from a mailing list. Said so, you are dealing with an unrestricted open-shell calculation, i.e. the wavefunction of your system is expressed with two sets of molecular orbitals, one for alpha electrons and one for beta electrons. You may find easier comparing the results from a restricted open-shell calculations. This is a classic problem in MO theory, and it has been discussed several times on the CCL mailing list. Look for "open shell calculations", you may find useful information there. All the best, Otello M. Roscioni ________________________________________ > From: owner-chemistry+omr==soton.ac.uk++ccl.net [owner-chemistry+omr==soton.ac.uk++ccl.net] on behalf of Salma bibi salmachemist88:-:gmail.com [owner-chemistry++ccl.net] Sent: 20 September 2013 05:59 To: Roscioni O.M. Subject: CCL: dear CCLers. i am a new student of computational chemistry.I experiences a lot of problems as i have no proper supervision.now a days i make practice on HOMO-LUMO, band gap, IP and EA of small molecules.I got the problem in determining the HOMO-LUMO of excited molecules.When i create 1 charge on molecule, it will give open shell calculations presenting both alpha and beta molecular orbitals. in this case what will be the HOMU-LUMO.it will be from alpha orbitals or beta. From owner-chemistry@ccl.net Tue Sep 24 15:59:00 2013 From: "Billy McCann thebillywayne^gmail.com" To: CCL Subject: CCL: Monte Carlo techniques Tutorial Message-Id: <-49198-130924154555-19096-UGblJhHCRhLlm/aY0tUb9g_+_server.ccl.net> X-Original-From: Billy McCann Content-Type: multipart/alternative; boundary=20cf302234d5d46e4e04e72660e1 Date: Tue, 24 Sep 2013 15:45:11 -0400 MIME-Version: 1.0 Sent to CCL by: Billy McCann [thebillywayne|*|gmail.com] --20cf302234d5d46e4e04e72660e1 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Vimala. Some good background reading on Monte Carlo methods. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953). Equation of State Calculations by Fast Computing Machines. The Journal of Chemical Physics, 21(6), 1087. doi:10.1063/1.1699114 Frenkel, D. (2004). Introduction to Monte Carlo Methods. In N. Attig, K. Binder, H. Grubmuller, & K. Kremer (Eds.), Computational Soft Matter: From Synthetic Polymers to Proteins (Vol. 23, pp. 29=E2=80=9359). Julich: John v= on Neumann Institute for Computing. Frenkel, D., & Smit, B. (1996). Understanding Molecular Simulation: From Algorithms to Applications. San Diego: Academic Press, Inc. Kind regards, Billy Wayne McCann, Ph.D. Oak Ridge National Lab Chemical Sciences Divisions Chemical Separations Group On Tue, Sep 24, 2013 at 7:19 AM, Jeya vimalan jeyavimalan2k,,gmail.com < owner-chemistry^ccl.net> wrote: > Dear CCLers, > > I am looking for a tutorial (or a code with the tutorial) > that explains monte carlo techniques > for a chemist, who wanted to perform some simulation on thin film > deposition > based on the parameters obtained from DFT. > > I am a beginner and wanted to move from DFT to such analytical methods, > as i find it difficult to address the large scale problem using these > expensive methods. > > Therefore any help or your suggestions would be appreciated. > > Vimala > > > > --20cf302234d5d46e4e04e72660e1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Vimala.

Some good backgroun= d reading on Monte Carlo methods.

Metropolis, N., Rosenbluth, A. W.,= Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953). Equation of Sta= te Calculations by Fast Computing Machines. The Journal of Chemical Physics= , 21(6), 1087. doi:10.1063/1.1699114

Frenkel, D. (2004). Introduction to Monte Carlo Methods. In N. Attig, K= . Binder, H. Grubmuller, & K. Kremer (Eds.), Computational Soft Matter:= From Synthetic Polymers to Proteins (Vol. 23, pp. 29=E2=80=9359). Julich: = John von Neumann Institute for Computing.

Frenkel, D., & Smit, B. (1996). Understanding Molecular Simulation:= From Algorithms to Applications. San Diego: Academic Press, Inc.


Kind regards,

Billy Wayne McCann, Ph.D= .
Oak Ridge National Lab
Chemical Sciences Divisions
Chemic= al Separations Group






On Tue, Sep 24, 2013 at 7:19 AM, Jeya vimalan jeyavimalan2k,,gmail.com <owner-chemistry^ccl.net>= wrote:
Dear CCLers,

=
I am looking for a tutorial (or a code with the tutorial)
th= at explains monte carlo techniques
for a chemist, who wanted to perform some simulation on thin film depo= sition
based on the parameters obtained from DFT.=C2=A0

<= div>I am a beginner and wanted to move from DFT to such analytical methods,=
as i find it difficult to address the large scale problem using = these expensive methods.

Therefore any help or your suggestions would be appreci= ated.=C2=A0

Vimala




--20cf302234d5d46e4e04e72660e1--