From owner-chemistry@ccl.net Wed Apr 25 00:32:01 2012 From: "Essam Metwally Essam.Metwally]~[certara.com" To: CCL Subject: CCL: Effect of using SSD for scratch Message-Id: <-46784-120424231525-30364-F3Ylk8zQagdUMdO6XE5u3g]![server.ccl.net> X-Original-From: Essam Metwally Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 24 Apr 2012 22:15:10 -0500 MIME-Version: 1.0 Sent to CCL by: Essam Metwally [Essam.Metwally],[certara.com] There are many reviews of the topic of SSD vs HDD. A recent comparison between the two is available at the following link. http://www.tomshardware.com/reviews/ssd-review-benchmark,3139-6.html As you can see there, the I/O is definitely the bottleneck. You can see by the charts that you will be well served using a SSD for a scratch file. And you are looking at approximately 85% increase in speed by shifting to a SSD... HOWEVER I have not done the comparison with SSD, but I can offer my own comparisons between a RAM disk and a high end hard drive. I have achieved speed increases between 100x and 1000x just by shifting to a RAM disk. For an SSD ,if you carry the 85% increase in speed, you are looking at 15x to 150x (I would hazard the numbers are far better than that but I'm not in the mood to benchmark it...My SSD is in another machine) The practicality of such an approach will always be application specific. Basically, can you create a large enough drive to be useful for your particular application? Do you have enough memory to support the simultaneous use of memory for both storage and application? A point for consideration, I just picked up 16GB for a MacBook Pro for ~$130. 32GB of DDR3 can be had for ~250... Memory is far cheaper than it used to be but SSD's are still cheaper than memory... Mac is not an ideal platform for RAM disks (On mac they are cached by the unified buffer, meaning that in some instances you need at least double the RAM of the RAM disk... Ie for a fully used 8GB ram disk you need minimally 16GB of memory or you trigger paging out to disk... Self-defeating). I digress... In terms of speed for a SATA 6 configuration you are looking at a max of 600MB/s speed vs RAM at ~6000MB/s (the former is burst speed, the later is sequential, not just a burst) And this is not restricted to read and write speeds, you measure memory latency in nanoseconds vs 10s to 100s of microseconds for a SSD. This translates into finding what you need that much faster... And lets face it, with processors as fast as they are, it will make a huge difference. This is particularly germane to GPU computing... In short, MEMORY IS CHEAP. When you are talking about a scratch file, and you accept the caveat that the contents of such a disk will not survive a crash, then this is absolutely the way to go. -- Essam --------------------------- Dr Essam Metwally Senior Fellow Tripos International A Certara Company essam.metwally]_[certara.com Tel +314 662 2868 --------------------------- On 4/24/12 14:42, "John McKelvey jmmckel[]gmail.com" wrote: > >Sent to CCL by: John McKelvey [jmmckel#gmail.com] >CCLers > >I am looking to buy a machine sort of specific for running >Hartree-Fock and DFT codes. There is always the issue of cpu speed, >but for large systems disk-io can be a significant issue, even for the >usual scratch file. Has anyone done any direct or reasonable indirect >evaluations around this issue? > >Many thanks, > >John > > > >-- >John McKelvey >10819 Middleford Pl >Ft Wayne, IN 46818 >260-489-2160 >jmmckel^^^gmail.com> > _________________________________________________________________ NOTICE: The information contained in this electronic mail message is intended only for the personal and confidential use of the designated recipient(s) named above. This message may be an attorney-client communication, may be protected by the work product doctrine, and may be subject to a protective order. As such, this message is privileged and confidential. If the reader of this message is not the intended recipient or an agent responsible for delivering it to the intended recipient, you are hereby notified that you have received this message in error and that any review, dissemination, distribution, or copying of this message is strictly prohibited. If you have received this communication in error, please notify us immediately by telephone and e-mail and destroy any and all copies of this message in your possession (whether hard copies or electronically stored copies). Thank you. From owner-chemistry@ccl.net Wed Apr 25 01:06:00 2012 From: "shamsa alina shamsa.pakistan#,#yahoo.com" To: CCL Subject: CCL: error in optimization Message-Id: <-46785-120425003929-2162-NTUNpc5PjXoJlHlL7cdmaA!A!server.ccl.net> X-Original-From: "shamsa alina" Date: Wed, 25 Apr 2012 00:39:28 -0400 Sent to CCL by: "shamsa alina" [shamsa.pakistan() yahoo.com] PLEASE GUIDE ME: I have got the structure of TPA from CCDC software then run opt freq calculation using PBE0/6-31g(d) , it was done and I got a output file , then I made again a input (gjf) file from this output file, and tried to run it for again opt freq calculations using B3LYP /6-31G(d) but its giving me an error like this : Error CConnectionGLOG::Countgeometries0 No valid data found in file what does it mean ? From owner-chemistry@ccl.net Wed Apr 25 02:37:01 2012 From: "uekstrom^_^gmail.com uekstrom^_^gmail.com" To: CCL Subject: CCL: Effect of using SSD for scratch Message-Id: <-46786-120425021524-15276-Z++kACqIuFv0PqdvZsMcig|,|server.ccl.net> X-Original-From: "uekstrom^^^gmail.com" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 25 Apr 2012 08:15:18 +0200 MIME-Version: 1.0 Sent to CCL by: "uekstrom:+:gmail.com" [uekstrom:+:gmail.com] > http://www.tomshardware.com/reviews/ssd-review-benchmark,3139-6.html > > As you can see there, the I/O is definitely the bottleneck.  You can see > by the charts that you will be well served using a SSD for a scratch file. >  And you are looking at approximately 85% increase in speed by shifting to > a SSD... Quantum chemistry workloads are a bit different - if you only access your files linearly you will not get this big speedup. The main improvement will be in write speed, because the SSD drives write much faster than HDD. But different programs differ so much in their access pattern that you really have to benchmark and see. Cheers, Ulf Ekstrom, University of Oslo From owner-chemistry@ccl.net Wed Apr 25 06:38:00 2012 From: "Zeynep Pinar p_catastrophe(~)hotmail.com" To: CCL Subject: CCL: Solvent mixtures Message-Id: <-46787-120425063707-14931-hdN1LSKqVTWH+277rHtkfQ^^server.ccl.net> X-Original-From: "Zeynep Pinar" Date: Wed, 25 Apr 2012 06:37:05 -0400 Sent to CCL by: "Zeynep Pinar" [p_catastrophe],[hotmail.com] Hello, Can anyone please suggest me how to make a single point calculation in a two solvents mixture environment; namely toluene:water (ratio=4:1) ? Best regards. From owner-chemistry@ccl.net Wed Apr 25 08:10:01 2012 From: "Andreas Klamt klamt~~cosmologic.de" To: CCL Subject: CCL: Solvent mixtures Message-Id: <-46788-120425080747-29544-EJ4m2V8823Mu+aqG9j+44A~~server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 25 Apr 2012 14:07:38 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt]^[cosmologic.de] Hi Pinar (or Zeynep?), what kind of properties are you looking for in this mixture. I guess my COSMO-RS is almost the only of the QM connected solvation methods which can do quantitative mixture thermodynamics. But a more detailed answer would require to know what property you want to calculate. Best regards Andreas Am 25.04.2012 12:37, schrieb Zeynep Pinar p_catastrophe(~)hotmail.com: > Sent to CCL by: "Zeynep Pinar" [p_catastrophe],[hotmail.com] > Hello, > > Can anyone please suggest me how to make a single point calculation in a two solvents mixture environment; namely toluene:water (ratio=4:1) ? > > Best regards.> > > -- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt _ cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] Join us at the 4th-COSMO-RS-Symposium April 2013 Details at www.cosmologic.de/symposium2013 HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Wed Apr 25 08:56:00 2012 From: "DJUKIC Jean-Pierre djukic.^.unistra.fr" To: CCL Subject: CCL: Solvent mixtures Message-Id: <-46789-120425085432-14567-nGKUu6FoHtOlR+BXQHOw8g^server.ccl.net> X-Original-From: DJUKIC Jean-Pierre Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Wed, 25 Apr 2012 14:54:19 +0200 MIME-Version: 1.0 Sent to CCL by: DJUKIC Jean-Pierre [djukic!A!unistra.fr] Anyway, does a "4 to 1 toluene/water mixture" really sound realistic ? Take 40 moles of toluene and 10 of water and shake this strongly...and tell us how much of the water really goes into toluene and vice et versa... Signed: an experimentalist :))) Le 25/04/2012 14:07, Andreas Klamt klamt~~cosmologic.de a écrit : > > Sent to CCL by: Andreas Klamt [klamt]^[cosmologic.de] > Hi Pinar (or Zeynep?), > > what kind of properties are you looking for in this mixture. > > I guess my COSMO-RS is almost the only of the QM connected solvation > methods which can do quantitative mixture thermodynamics. But a more > detailed answer would require to know what property you want to calculate. > > Best regards > > Andreas > > > > Am 25.04.2012 12:37, schrieb Zeynep Pinar p_catastrophe(~)hotmail.com: >> Sent to CCL by: "Zeynep Pinar" [p_catastrophe],[hotmail.com] >> Hello, >> >> Can anyone please suggest me how to make a single point calculation in >> a two solvents mixture environment; namely toluene:water (ratio=4:1) ? >> >> Best regards.> >> >> > > -- From owner-chemistry@ccl.net Wed Apr 25 09:31:00 2012 From: "Laidig, Bill laidig.wd__pg.com" To: CCL Subject: CCL:G: Effect of using SSD for scratch Message-Id: <-46790-120425090218-14631-qY+GdqawXwxgKC8UGqbjBQ**server.ccl.net> X-Original-From: "Laidig, Bill" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 25 Apr 2012 13:02:04 +0000 MIME-Version: 1.0 Sent to CCL by: "Laidig, Bill" [laidig.wd(!)pg.com] Hi John, I am using an SSD (OCZ Vertex 2) in my quad core Win 7 Pro 64 Box as the system disk. I run Q-Chem locally through Spartan and it definitely speeds up the jobs though I have no specific timing data. Actually, I got worried about writing to the SSD and wearing it out prematurely, so I also installed a software ramdisk (creatively called Ramdisk by DataRam). Mine is 1Gb and I copy my starting files there. This likely would work well for Gaussian (I don't run this locally so I don't have any data for G09). Bill -----Original Message----- > From: owner-chemistry+laidig.wd==pg.com]_[ccl.net [mailto:owner-chemistry+laidig.wd==pg.com]_[ccl.net] On Behalf Of John McKelvey jmmckel[]gmail.com Sent: Tuesday, April 24, 2012 5:42 PM To: Laidig, Bill Subject: CCL: Effect of using SSD for scratch Sent to CCL by: John McKelvey [jmmckel#gmail.com] CCLers I am looking to buy a machine sort of specific for running Hartree-Fock and DFT codes. There is always the issue of cpu speed, but for large systems disk-io can be a significant issue, even for the usual scratch file. Has anyone done any direct or reasonable indirect evaluations around this issue? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel^^^gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Wed Apr 25 10:05:01 2012 From: "partha kundu partha1kundu%x%gmail.com" To: CCL Subject: CCL: error in optimization Message-Id: <-46791-120425033052-8773-+tfAF2FVONKn1f6SCfcotg,+,server.ccl.net> X-Original-From: partha kundu Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Wed, 25 Apr 2012 13:00:05 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu]^[gmail.com] Probably you are using geom=check keyword and your checkpoint path is wrongly defined. Partha On Wed, Apr 25, 2012 at 10:09 AM, shamsa alina shamsa.pakistan#,#yahoo.com wrote: > > Sent to CCL by: "shamsa  alina" [shamsa.pakistan() yahoo.com] > PLEASE GUIDE ME: > I have got the structure of TPA from CCDC software then run opt freq calculation using PBE0/6-31g(d)  , it was done and I got a output file , then I made again a input (gjf) file from this output file, and tried to run it for again opt freq calculations  using  B3LYP /6-31G(d)  but its giving me an error  like this  : >             Error > CConnectionGLOG::Countgeometries0 > No valid data found in file > > > what does  it mean ?>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > From owner-chemistry@ccl.net Wed Apr 25 10:40:01 2012 From: "Alfred Gil Arranz agil+*+cesca.cat" To: CCL Subject: CCL: =?windows-1252?Q?Schr=F6dinger_Workshops_=22Computational_?= =?windows-1252?Q?Drug_Discovery=22?= Message-Id: <-46792-120425060337-5388-KSvuA2Sy/W+X/LkBREO++g ~ server.ccl.net> X-Original-From: Alfred Gil Arranz Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Wed, 25 Apr 2012 12:03:24 +0200 MIME-Version: 1.0 Sent to CCL by: Alfred Gil Arranz [agil###cesca.cat] Date: 15-05-2012 14:00 - 16-05-2012 17:00 Place: Training Room, CESCA, Edifici Annexus, Gran Capità, s/n, Barcelona These workshops include theory and hands-on sessions to improve everyone's skills on-site. The focus will be on structure-based and some ligand-based methods and their application in drug discovery. The first afternoon session is primarily an introduction and suitable to attend if you are a beginner, or have never worked with Schrödinger's suite of programs. Whereas the second day is a full day session for regular software users and beginners who attended the first session. The agenda is as follows: Tuesday the 15th of May 2012 — Afternoon Session 14:00-16:30 Learn How to Use Maestro Using Maestro for Small Molecule Studies How to: - Build a small molecule - Clean up a molecule with simple minimization - Run a conformational search - Use the Project Table for organizing your work - Superimpose two or more molecules (and to use the import panel) - Superimpose in the context of the protein environment Using Maestro for A Simple Docking Study — Useful Workflows - Protein Preparation - Glide Grid Generation - Glide Docking - Post Docking Analysis with SiFTS Wednesday the 16th of May 2012 — All day session, 9:30-17:00 9:30 Welcome and Introduction 9:45 Session I: Target structure prediction, refinement and characterization Small molecule preparation with conformational searching Virtual screaning: Docking 13:00 Lunch Break 14:00 Session II: Post docking analysis with clustering, SIFts and extra-precision algorithms Virtual screening: Structure-based pharmacophore screaning and shape-based screening Data reduction and filtering using 2D approaches 16:30 Summary and Discussion 17:00 Close Language English Speaker Jas Bhachoo (Schrödinger) Registration This workshop is being offered free of charge but we ask you to register as space is limited. To register, please e-mail your name, tittle, institution to Katia Dekimeche Katia.Dekimeche**schrodinger.com and specify which day(s) you wish to attend. -- ......................................................................... __ / / Dr. Alfred Gil C E / S / C A HPC Support Scientist /_/ Centre de Serveis Científics i Acadèmics de Catalunya Gran Capità, 2-4 (Edifici Nexus) · 08034 Barcelona T. 93 551 6208 · F. 93 205 6979 · agil**cesca.cat Facebook (http://on.fb.me/vPv3oN) • Twitter **CE5CA • Linkedin Subscriu-te al butlletí (www.cesca.cat/butlleti) ......................................................................... From owner-chemistry@ccl.net Wed Apr 25 11:15:00 2012 From: "Andras Borosy andras.borosy() givaudan.com" To: CCL Subject: CCL: Solvent mixtures Message-Id: <-46793-120425073404-28992-Vb4C6fZZRPpIFHJ6VKQp5Q .. server.ccl.net> X-Original-From: Andras Borosy Content-Type: multipart/alternative; boundary="=_alternative 003F8A0CC12579EB_=" Date: Wed, 25 Apr 2012 13:33:58 +0200 MIME-Version: 1.0 Sent to CCL by: Andras Borosy [andras.borosy{}givaudan.com] This is a multipart message in MIME format. --=_alternative 003F8A0CC12579EB_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Try COSMOTherm! Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com > From: "Zeynep Pinar p=5Fcatastrophe(~)hotmail.com"=20 To: "Borosy, Andras " Date: 25.04.2012 13:07 Subject: CCL: Solvent mixtures Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com,ccl.net Sent to CCL by: "Zeynep Pinar" [p=5Fcatastrophe],[hotmail.com] Hello, Can anyone please suggest me how to make a single point calculation in a=20 two solvents mixture environment; namely toluene:water (ratio=3D4:1) ? Best regards. -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessagehttp://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub=5Funsub.shtmlJob: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt--=_alternative 003F8A0CC12579EB_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Try COSMOTherm!

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert

Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  htt= p://www.givaudan.com



From:     =    "Zeynep Pinar p=5Fcatastrophe(~)hotmail.com" <owner-chemistry,ccl.net>
To:     &n= bsp;  "Borosy, Andras " <andras.borosy,givaudan.com>
Date:     =    25.04.2012 13:07
Subject:   &nbs= p;    CCL: Solvent mixtures
Sent by:   &nbs= p;    owner-chemistry+andr= as.borosy=3D=3Dgivaudan.com,ccl.net




Sent to CCL by: "Zeynep  Pinar" [p=5Fcatastrophe],[hotmail.c= om]
Hello,

Can anyone please suggest me how to make a single point calculation in a two solvents mixture environment; namely toluene:water (ratio=3D4:1) ?

Best regards.



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--=_alternative 003F8A0CC12579EB_=-- From owner-chemistry@ccl.net Wed Apr 25 12:32:01 2012 From: "pipek-$-gmx.net" To: CCL Subject: CCL:G: error in optimization Message-Id: <-46794-120425063457-6291-PfZ1xEZNe/RXbdly124K3w(a)server.ccl.net> X-Original-From: pipek!=!gmx.net Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="utf-8" Date: Wed, 25 Apr 2012 12:34:49 +0200 MIME-Version: 1.0 Sent to CCL by: pipek!=!gmx.net Hey, sometimes Gaussian does not open the correct or lets say the complete unit cell - for what reason so ever. Try to open the crystal structure in an other program like mercury or ortep and just resave it. Maybe it also helps in your case... Anja -------- Original-Nachricht -------- > Datum: Wed, 25 Apr 2012 00:39:28 -0400 > Von: "shamsa alina shamsa.pakistan#,#yahoo.com" > An: "Jatsch, Anja " > Betreff: CCL: error in optimization > > Sent to CCL by: "shamsa alina" [shamsa.pakistan() yahoo.com] > PLEASE GUIDE ME: > I have got the structure of TPA from CCDC software then run opt freq > calculation using PBE0/6-31g(d) , it was done and I got a output file , then I > made again a input (gjf) file from this output file, and tried to run it > for again opt freq calculations using B3LYP /6-31G(d) but its giving me an > error like this : > Error > CConnectionGLOG::Countgeometries0 > No valid data found in file > > > what does it mean ?> > -- NEU: FreePhone 3-fach-Flat mit kostenlosem Smartphone! Jetzt informieren: http://mobile.1und1.de/?ac=OM.PW.PW003K20328T7073a From owner-chemistry@ccl.net Wed Apr 25 13:25:01 2012 From: "Wei Deng ddeng(_)chemaxon.com" To: CCL Subject: CCL: TPSA Calculation Message-Id: <-46795-120425132404-29512-GNor3OvCB0AJzpnE4p0KDw**server.ccl.net> X-Original-From: "Wei Deng" Date: Wed, 25 Apr 2012 13:24:03 -0400 Sent to CCL by: "Wei Deng" [ddeng]~[chemaxon.com] You may use ChemAxon's Calculator Plug-in, which is free for academic users. You can run the bulk calculations in command-line, or in our database management tool (Instant JChem), or in Excel with our JC4XL plug-in. Best regards -- Wei Deng (David) Application Scientist ChemAxon LLC Sent to CCL by: Andrew Voronkov [drugdesign[-]yandex.ru] Dear CCL users, can anyone recommend free software for TPSA calculation where I can load database of ligands, for example several hundreds and ideally get the ranked according PSA. I am using now free Molinspiration server, but there is no file upload option, onl one by one option. Best regards, Andrew> From owner-chemistry@ccl.net Wed Apr 25 15:20:01 2012 From: "Morad El-Hendawy m80elhendawy##yahoo.com" To: CCL Subject: CCL:G: Solvent mixtures Message-Id: <-46796-120425133128-12519-00+5D6OhRlu+O02GL9qfaw\a/server.ccl.net> X-Original-From: Morad El-Hendawy Content-Type: multipart/alternative; boundary="1831462742-459293069-1335375031=:42178" Date: Wed, 25 Apr 2012 10:30:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Morad El-Hendawy [m80elhendawy{:}yahoo.com] --1831462742-459293069-1335375031=:42178 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Zeynep=A0 Pinar=0AStrictly speaking, my answer here if you are Gaussian = user: =0AActually, there is no standard approach for solvent mixtures to yo= u=0Ause it directly in Gaussian03/09. A good suggestion is to define the=0A= solvent parameters as a linear combination of the solvents in the proportio= ns of the mixture.=A0 So for toluene:waterin a 4:1 mix use 4/5=0Aof the tol= uene values plus 1/5 of the water values.=A0 =0A=0A=0AIt is recommended to = use the SCRF=3DSMD approach here=0Abut that is not recommended for properti= es other than solvation free energy. It may be give=0Asatisfied results in = the case of geometry optimization or energetic properties.=A0=0AIt is espec= ially not recommended for derivative properties because the cavity for the = SCRF=3DSMD model has a number of continuity issues.=A0 So for the default S= CRF=3DIEFPCM model with the smooth=0Acavity you mainly need the dielectric = and epsinf.=A0 You would specified EPS & EPSInf=0Ain the SCRF input section= after the blank line which terminates the structure input and the route wi= ll have=0A=0A%chk=3Dmychk=0A#=A0SCRF=3D(Solvent=3DGeneric,Read)=0Atitle =0A= structure=0ASolventName=3DMixture=0AEPS=3D(Add the value of linear combinat= ion of both solvents) EpsInf=3D(Add=0Athe value of linear combination of bo= th solvents)=0A=0A=0AWorth trying,=0ARegards,=0AMorad=0A=0A=0A=0A__________= ______________________=0A From: Zeynep Pinar p_catastrophe(~)hotmail.com =0ATo: "El-Hendawy, Morad Metwally " =0ASent: Wednesday, April 25, 2012 11:37 AM=0ASubject: CC= L: Solvent mixtures=0A =0A=0ASent to CCL by: "Zeynep=A0 Pinar" [p_catastrop= he],[hotmail.com]=0AHello,=0A=0ACan anyone please suggest me how to make a = single point calculation in a two solvents mixture environment; namely tolu= ene:water (ratio=3D4:1) ?=0A=0ABest regards.=0A=0A=0A=0A-=3D This is automa= tically added to each message by the mailing script =3D-=0ATo recover the e= mail address of the author of the message, please change=0Athe strange char= acters on the top line to the .:. sign. You can also=0Alook up the X-Original= -From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY.:.ccl.n= et or use:=0A=A0 =A0 =A0=0A= =0A=0A=A0 =A0 =A0==0A=0ASubscribe/Unsubscribe= : =0A=A0 =A0 =A0=0A=0ABefore p= osting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net= /jobs =0AConferences: http://server.ccl.net/chemistry/announcements/confere= nces/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index.sh= tml=0A=0A=0A=A0 =A0 = =A0=0A=0ARTFI: http://www.ccl.net/chemistry= /aboutccl/instructions/ --1831462742-459293069-1335375031=:42178 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
=0A=0A
Hi Zeynep  Pinar
Strictly speaking, my answer here if you ar= e Gaussian user:
=0A=0A
Actually, there is no standard approach for solvent mixtures to you=0A= use it directly in Gaussian03/09. A good suggestion is to define the
=0A= solvent parameters as a linear combination of the solvents in the proportio= ns of the mixture.  So for toluene:water in a 4:1 mix use 4/5
=0Aof the toluene val= ues plus 1/5 of the water values. 

It is recommended to use the SCRF=3DSMD approach here=0Abut that i= s not recommended for properties other than solvation free energy. It may b= e give=0Asatisfied results in the case of geometry optimization or energeti= c properties. =0AIt is especially not recommended for derivative prope= rties because the cavity for the SCRF=3DSMD model has a number of continuit= y issues.  So for the default SCRF=3DIEFPCM model with the smooth=0Aca= vity you mainly need the dielectric and epsinf.  You would specified E= PS & EPSInf=0Ain the SCRF input section after the blank line which term= inates the structure input and the route will have
=0A
=0A%chk=3Dmychk
=0A# SCRF=3D(Solvent=3DGeneric,Rea= d)
=0Astructure
=0ASolventName=3DMixture
=0AEPS=3D(Add the value of = linear combination of both solvents)
=0A=0AEpsInf=3D(Add=0A= the value of linear combination of both solvents)


Worth trying,<= br>Regards,
Morad

From: Zeynep Pinar p_catastrophe(~)hotmai= l.com <owner-chemistry.:.ccl.net>
To: "El-Hendawy, Morad Metwally " <m80elhendawy.:.= yahoo.com>
Sent: W= ednesday, April 25, 2012 11:37 AM
Subject: CCL: Solvent mixtures

=0A
Se= nt to CCL by: "Zeynep  Pinar" [p_catastrophe],[hotmail.com]
Hello,

Can anyone plea= se suggest me how to make a single point calculation in a two solvents mixt= ure environment; namely toluene:water (ratio=3D4:1) ?

Best regards.<= br>


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