From owner-chemistry@ccl.net Wed Nov 26 01:07:00 2008 From: "Leyla Ramin l.ramin|-|aeromech.usyd.edu.au" To: CCL Subject: CCL: Ewald Sum Message-Id: <-38179-081125203326-26370-R6cEZOo9VJ6BOkPShslaeg=-=server.ccl.net> X-Original-From: "Leyla Ramin" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Wed, 26 Nov 2008 11:53:13 +1100 MIME-Version: 1.0 Sent to CCL by: "Leyla Ramin" [l.ramin^^^aeromech.usyd.edu.au] Dear Lukasz, Thanks for your advise. However, The routine available is for calculation of potential energy With Ewald sum method. I am looking for a code for calculation the force with Ewald sum as well. Can you suggest something please. Regards Leila -----Original Message----- > From: owner-chemistry+lram5228=3D=3Dusyd.edu.au[]ccl.net [mailto:owner-chemistry+lram5228=3D=3Dusyd.edu.au[]ccl.net] On Behalf Of Lukasz Cwiklik cwiklik(!)gmail.com Sent: Tuesday, 25 November 2008 7:50 PM To: Leyla Ramin Subject: CCL: Ewald Sum Sent to CCL by: "Lukasz Cwiklik" [cwiklik%a%gmail.com] Dear Leyla, As the code is from Allen&Tildesley book look into the book for the details. Fortunately, the pages where the Ewald summation and the code are described are available for free at Google Books. Here is the link (Ch. 5.5.2, p. 156): http://tinyurl.com/626652 Best, Lukasz --=20 Lukasz Cwiklik http://cwiklik.wordpress.com On Tue, Nov 25, 2008 at 5:14 AM, Leyla Ramin lram5228%%usyd.edu.au wrote: > > Sent to CCL by: "Leyla Ramin" [lram5228[A]usyd.edu.au] > I am PhD student in Sydney university and I am working in molecular dynamic simulation, The codes in fortran language in your website in part:sources, allen-tildesley-book "http://www.ccl.net/cca/software/SOURCES/FORTRAN/allen-tildesley-book/in dex.shtml>" > is so useful for me. > In the "FICHE F.22. ROUTINES TO PERFORM THE EWALD SUM" the routine is > so complicated to understand the method. I am wondering if I can get more information about this code. > Please kindly advise me and thanks for your consideration. > > Best Regards > Leyla Ramin> > > --=20 Lukasz Cwiklik http://cwiklik.wordpress.com -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Nov 26 05:56:01 2008 From: "Tristan Youngs t.youngs#%#qub.ac.uk" To: CCL Subject: CCL: Ewald Sum Message-Id: <-38180-081126055222-22808-phqL67u6Z5Jz/Q2lhyscVQ++server.ccl.net> X-Original-From: Tristan Youngs Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 26 Nov 2008 10:21:06 +0000 MIME-Version: 1.0 Sent to CCL by: Tristan Youngs [t.youngs,qub.ac.uk] I would recommend: Long-Range Interactions in Many-Particle Simulation P. Gibbon and G. Sutmann In "Quantum Simulations of Complex Many-Body Systems; From Theory to Algorithms" NIC Series, Vol. 10, ISBN 3-00-009057, pp. 467-506, 2002. Both the energy and force terms are given. Hope this helps! Tris. Leyla Ramin l.ramin|-|aeromech.usyd.edu.au wrote: > Sent to CCL by: "Leyla Ramin" [l.ramin^^^aeromech.usyd.edu.au] > Dear Lukasz, > Thanks for your advise. However, The routine available is for > calculation of potential energy With Ewald sum method. I am looking for > a code for calculation the force with Ewald sum as well. Can you suggest > something please. > Regards > Leila > > > -----Original Message----- > >> From: owner-chemistry+lram5228==usyd.edu.au]~[ccl.net >> > [mailto:owner-chemistry+lram5228==usyd.edu.au]~[ccl.net] On Behalf Of > Lukasz Cwiklik cwiklik(!)gmail.com > Sent: Tuesday, 25 November 2008 7:50 PM > To: Leyla Ramin > Subject: CCL: Ewald Sum > > > Sent to CCL by: "Lukasz Cwiklik" [cwiklik%a%gmail.com] > Dear Leyla, > As the code is from Allen&Tildesley book look into the book for the > details. Fortunately, the pages where the Ewald summation and the code > are described are available for free at Google Books. Here is the link > (Ch. 5.5.2, p. 156): > http://tinyurl.com/626652 > > Best, > Lukasz > > -- Dr. T. Youngs (t.youngs(~)qub.ac.uk) Atomistic Simulation Centre Old Physics Building Queen's University Belfast Belfast, BT7 1NN, N.I. From owner-chemistry@ccl.net Wed Nov 26 06:31:00 2008 From: "zborowsk]|[chemia.uj.edu.pl" To: CCL Subject: CCL:G: Raman intensity Vs Static polarizability Message-Id: <-38181-081126060304-25931-AeO2vSr+ub3ceDB5iqCc2Q|*|server.ccl.net> X-Original-From: zborowsk[a]chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-2 Date: Wed, 26 Nov 2008 12:02:48 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: zborowsk**chemia.uj.edu.pl > > Sent to CCL by: favaro [laurent.favaro[#]u-psud.fr] > Do you mean that G03 does not calculate Raman Cross-section ? > I believe you are wrong. Gaussian calculates Raman Activities, not Raman Intensities, and obviously it is not the same. Raman Activities cannot be compared directly with experimental Raman spectra. Regards Kzys > Regards. > LF > > zborowsk]*[chemia.uj.edu.pl a écrit : >> Sent to CCL by: zborowsk|,|chemia.uj.edu.pl >> Hi >> Dear Mi Yang >> I want to warn you if you are Gaussian user. >> Gaussian does not calculate Raman Intensities >> >> >> >> Sent to CCL by: favaro [laurent.favaro|*|u-psud.fr] >> Raman intensity is related to the square >> of the derivative of polarizability with respect >> to the normal coordinates of the vibrationnal mode. >> Best regards, >> Dr Favaro >> Mi Yang miyang3790_+_gmail.com a écrit : >> >> Sent to CCL by: "Mi Yang" [miyang3790*gmail.com] >> Dear CCL users, >> I need some comments or refs about my problem. I am studying the >> interaction of a metal with a boron cluster. I found the large increase >> of static polarizability and hyperpolarizability upon interaction of >> metal atom to that boron cluster. I also calculated the Raman spectrum >> which also showed high increase of intensity in metal boron cluster. I >> read some indirect relationship b/m these two properties but now in >> spite >> of my best efforts I could not find the direct relationship between >> Static polarizability and Raman intensity. Anybody who knows any ref or >> comments about this relationship (Static >> polarizability/hyperpolarizability and Raman intensity) would be highly >> appreciated.? >> Miyang >> P.R.China> > > -- Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk###chemia.uj.edu.pl gg 3817259 skype kzys70 www.chemia.uj.edu.pl/~zborowsk From owner-chemistry@ccl.net Wed Nov 26 17:23:01 2008 From: "Sherwood, P \(Paul\) paul.sherwood/./stfc.ac.uk" To: CCL Subject: CCL: Ewald Sum Message-Id: <-38182-081126093724-4153-Jw17QOU1RiSfNmdS5aG23w_-_server.ccl.net> X-Original-From: "Sherwood, P \(Paul\)" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 26 Nov 2008 13:40:44 -0000 MIME-Version: 1.0 Sent to CCL by: "Sherwood, P \(Paul\)" [paul.sherwood(-)stfc.ac.uk] >> Long-Range Interactions in Many-Particle Simulation >> P. Gibbon and G. Sutmann >> In "Quantum Simulations of Complex Many-Body Systems; From Theory to >> Algorithms" >> NIC Series, Vol. 10, ISBN 3-00-009057, pp. 467-506, 2002. As a PS to Tristan's email, it may be helpful to say that all these NIC Series book chapters are available as PDFs http://www.fz-juelich.de/nic-series/volume10/ regards, Paul From owner-chemistry@ccl.net Wed Nov 26 20:21:01 2008 From: "tenebrelux,,gmx.de" To: CCL Subject: CCL: failed drugs Message-Id: <-38183-081125125707-2534-jnlS4A+kGAABFwyLtFuLwg^server.ccl.net> X-Original-From: tenebrelux]~[gmx.de Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 25 Nov 2008 17:56:49 +0100 MIME-Version: 1.0 Sent to CCL by: tenebrelux~!~gmx.de Hi, the clinical candidate database from GVKBio http://www.gvkbio.com/informatics.html contains this kind of information. Best regards, Christian -------- Original-Nachricht -------- > Datum: Fri, 21 Nov 2008 17:00:22 -0500 > Von: "James T Metz James.Metz]_[Abbott.com" > An: "Hoppe, Christian " > Betreff: CCL: failed drugs > > Sent to CCL by: "James T Metz" [James.Metz .. Abbott.com] > CCL, > > Does anyone maintain a well-curated list of failed drugs or failed drug > candidates and when they failed e.g., Phase II, Phase III, market, etc. > > Such a list might be useful for making comparisons to drugs which did not > fail. > > Useful literature references or other sources of information would be much > appreciated. > > Regards, > Jim Metz > > Abbott Laboratories> -- Sensationsangebot nur bis 30.11: GMX FreeDSL - Telefonanschluss + DSL für nur 16,37 Euro/mtl.!* http://dsl.gmx.de/?ac=OM.AD.PD003K11308T4569a