From chemistry-request@server.ccl.net Fri Apr 23 02:41:38 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA12921; Fri, 23 Apr 1999 02:41:38 -0400 Received: from qclgw.qcl.t.u-tokyo.ac.jp (qclgw.qcl.t.u-tokyo.ac.jp [133.11.70.190]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA23607 Fri, 23 Apr 1999 02:37:55 -0400 (EDT) Received: from ashura.qcl01.qcl.t.u-tokyo.ac.jp (ashura.qcl01.qcl.t.u-tokyo.ac.jp [192.168.1.1]) by qclgw.qcl.t.u-tokyo.ac.jp (8.8.7/3.7W/MGATE-19990324) with ESMTP id PAA13573 for ; Fri, 23 Apr 1999 15:37:47 +0900 Received: from localhost (localhost [127.0.0.1]) by ashura.qcl01.qcl.t.u-tokyo.ac.jp (8.9.3/3.7W/MHOST-19990324) with ESMTP id PAA36928 for ; Fri, 23 Apr 1999 15:37:46 +0900 Message-Id: <199904230637.PAA36928@ashura.qcl01.qcl.t.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: Re: CCL:screened (Yukawa type) Coulomb potential In-reply-to: Your message of "Sun, 18 Apr 1999 17:27:59 JST." <199904180828.RAA18624@ashura.qcl01.qcl.t.u-tokyo.ac.jp> Date: Fri, 23 Apr 1999 15:37:46 +0900 From: AKINAGA Yoshinobu Dear all, Some days ago I posted question regarding the evaluation of molecular integral with Yukawa type Coulomb potential. Following is the reply from Dr. Ugalde, whose work is similar to mine and helped me greatly. Many thanks. =============================================================== Akinaga Yoshinobu Department of Applied Chemistry, Graduate School of Engineering, University of Tokyo, Tokyo 113-8656, Japan tel : 03-3812-2111(7252), E-mail : akinaga@qcl.t.u-tokyo.ac.jp =============================================================== > Dear Yoshinobu, > > I have seen your recent message in CCL concerning with the formulation > of the SCF equations with the Yukawa potential. Indeed, we have solved > and implemented it as part of the GAMESS program for generalized > cartesian gaussian basis set functions. I can send you some reprints of > our published paper. Just drop a note indicating so, or alternatively, > take a look at our web site. > > To be specific, the integral that you are interested in can be solved > analytically. Just take a look at our paper, > > Evaluation of the Screened Nuclear Attraction and Electron Repulsion > Molecular Integrals over Gaussian Basis Functions, > Jesus M. Ugalde and Cecilia Sarasola > International Journal of Quantum Chemistry, 62, 273-278 (1997) > > > -- > Dr. Jesus M. Ugalde > Kimika Fakultatea > Euskal Herriko Unibertsitatea > P.K.1072 > 20080 Donostia; Euskadi (Spain) > > Voice : +34-943-448190 > Fax : +34-943-212236 > E-mail: Ugalde@sq.ehu.es > http://www.sc.ehu.es/chemistry/theory From chemistry-request@server.ccl.net Fri Apr 23 08:54:23 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA01248; Fri, 23 Apr 1999 08:54:13 -0400 Received: from ct2.mpibpc.gwdg.de (ct2.mpibpc.gwdg.de [134.76.213.214]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA24985 Fri, 23 Apr 1999 08:48:38 -0400 (EDT) Received: (from gkaeb@localhost) by ct2.mpibpc.gwdg.de (AIX4.2/UCB 8.7/8.7) id OAA10558; Fri, 23 Apr 1999 14:48:25 +0200 (MESZ) Date: Fri, 23 Apr 1999 14:48:25 +0200 (MESZ) From: Guenter Kaeb Message-Id: <199904231248.OAA10558@ct2.mpibpc.gwdg.de> To: chemistry@www.ccl.net Subject: Summary: rare gas vdW interactions Cc: gkaeb@gwdg.de Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: PHcpHJOVG33cl8mOzcmlig== Dear CCLers, Three weeks ago a posted a message asking for recent work or reviews on the representation of rare gas vdW interactions. Here is a summary of the responses I got. Sincere thanks to Artem Masunov and Sarandis Marinakis!!! Best, Guenter ---Artem Masunov wrote (April 1, 1999)--- The best analytical fit for Xe...Xe known to me has 14 parameters: Molecular Physics (1986) 57, 825 and for Ar...Ar and Kr...Kr R.A.Aziz, M.J.Slaman; Molecular Physics (1986) 58 (4) 679-697 Please summarize. Best, Artem ---Sarandis Marinakis wrote (April 1, 1999)--- Dear Dr. Guenter Kaeb, there are many sources about Xe potential. 1)In Molecular theory of gases,Hirscfelder et al p.154 2)JCP 1990,V.93,P.7125,Morse Potentail(?) 3)20/6/1991 V.73,N.3,P.471 20/6/1991 V.73,N.3,P.483 by Pas and Zwolinski.They use 12-6 L-J (0.3924,257.4) for e and s respectively. 4)JPC 1993,97,7660 5)JCP 1964,41,429 6)J.PHYS.CHEM.REF.DATA,V.3,N.4,1974,979 and many others. I hope that these will help you. Respectfully yours, Sarandis G. Marinakis ---Sarandis Marinakis wrote (April 11, 1999)--- Dear Dr. Guenter Kaeb, I forgot the following article: "energy transfer in Ne and Xe collisions with CO2 at 1eV" CHEMICAL PHYSICS LETTERS, VOLUME 117,No.2,145-150 (1985). I hope it is not too late ... Respectfully yours, Sarandis G. Marinakis ============================================================================== = = = Dr. Guenter Kaeb = = Max-Planck-Institute of Biophysical Chemistry = = (Department 010: Spectroscopy and photochemical kinetics) = = Am Fassberg 11 = = D-37077 Goettingen = = = = Tel.: +49-551/201-1344 = = Fax: +49-551/201-1006 = = = = e-mail: gkaeb@gwdg.de = = = ============================================================================== From chemistry-request@server.ccl.net Fri Apr 23 09:35:08 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA01748; Fri, 23 Apr 1999 09:35:08 -0400 Received: from ct2.mpibpc.gwdg.de (ct2.mpibpc.gwdg.de [134.76.213.214]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA25340 Fri, 23 Apr 1999 09:30:14 -0400 (EDT) Received: (from gkaeb@localhost) by ct2.mpibpc.gwdg.de (AIX4.2/UCB 8.7/8.7) id PAA03960; Fri, 23 Apr 1999 15:30:02 +0200 (MESZ) Date: Fri, 23 Apr 1999 15:30:02 +0200 (MESZ) From: Guenter Kaeb Message-Id: <199904231330.PAA03960@ct2.mpibpc.gwdg.de> To: chemistry@www.ccl.net Subject: Summary: flexible MD code Cc: gkaeb@gwdg.de Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: aFI5lNLmGN+zWtDxgcC/UA== Dear CCLers, On April 13 I posted a message asking for flexible MD codes or bunch of routines allowing for (relatively) easy implementation of non-standard and especially complicated interaction potentials. The aim is to study in detail the energy exchange between vibrational modes of solutes in liquids and the dissipative loss of vibrational energy to the solvent. Here is a summary of the responses (more than I expected!!!). Sincere thanks to all who responded!! I appreciate your hints. Kind regards, Guenter Kaeb gkaeb@gwdg.de --- David van der Spoel wrote (April 14, 1999) --- Hi, The GROMACS code from the Berendsen group is quite easily extensible as long as you stick to pair potentials, and bonded terms. It includes tabulated potentials for nonbonded interactions, which you can quite easy extend with your own potential form. It is written in C with some innerloops (optional) in F77 for performance. http://md.chem.rug.nl/~gmx Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ --- Luiz Freitas wrote (April 14, 1999) --- Dear Guenter, I am using the tinker package and I found it fine and easy to use. The has a lot of facilities. You can get it from http://dasher.wustl.edu/tinker Take care Luiz C G Freitas -------------------------------------------------- Dr. Luiz Carlos Gomide Freitas Present address: Department of Biochemistry and Biophysical Science University of Houston Houston, TX 77204-5513, USA Permanent address: Laboratorio de Quimica Teorica Departamento de Quimica Universidade Federal de Sao Carlos CP 676 13.565-905 Sao Carlos, SP Brasil --- Ferenc Molnar wrote (April 15, 1999) --- Dear Guenter: During my PhD thesis I have developed a MD code which "exactly" does what what you want. I used the code to determine the site geometries of (small) molecules in rare gas matrices. The code is written in FORTRAN77 and C and was tested on CRAY, SGI, and Linux platforms. Currently I am not working very much on the code which is very flexible in terms of potential surfaces, but you can contact Dominik Horinek, who continued my work in Regensburg (Dominik.Horinek@chemie.uni-regensburg.de). He used the program for OClO, with high quality ab initio data as a basis for the potentials - this seems to be very close to what you intend to do. If you are interested in the Software, feel free to contact either Dominik or Prof. B. Dick (Bermhard.Dick@chemie.uni-regensburg.de). Hope this helps! Ferenc Ferenc Molnar ---------------------------------------------- Theoretical Biophysics Group Beckman Institute University of Illinois at Urbana-Champaign 405 North Mathews Avenue Urbana, IL, 61801, USA Telephone (217) 244-1855 Telefax (217) 244-6078 e-mail ferenc@ks.uiuc.edu http://www.ks.uiuc.edu/~ferenc ---------------------------------------------- --- Vladimir Murashov wrote (April 15, 1999) --- Hi Guenter, MolDy codes (in C) could be relatively easily adjusted for another form of potential interaction. This classical MD program can be found at its author web-site "http://www.earth.ox.ac.uk/~keith/moldy.html" Regards, Vladimir V. Murashov, PhD Dept. Chemistry, University of British Columbia Vancouver, BC V6T1Z1, Canada --- Don Steiger wrote (April 15, 1999) --- Have you looked at http://www.ks.uiuc.edu/Development/ http://tincan.bioc.columbia.edu/pmd/. --- Artem Masunov wrote (April 15, 1999) --- Take a look at TINKER, it has MD and easy to modify. I'll appreciate your summary. Artem > __ _________ Artem.Masunov@usa.net;tel 212-772-5751;fax 212-772-5332 > / \ / _ _ \ text pager: instantmessage@bigfoot.com (max. 120 char.) > / \\ \\ \\ \ Chemistry Department, Hunter College, City U. of NY > / /\ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 > / ____ \\ \\ \\ \ --------------------------------------------------- > /__/\__/\__\\__\\__\\__\ The early bird may get the worm, > \__\/ \/__//__//__//__/ but the second mouse gets the cheese. --- Konrad Hinsen wrote (April 16, 1999) --- Ich kann meine Simulationsbibliothek MMTK anbieten (http://starship.python.net/crew/hinsen/mmtk.html, Testversion der bald erscheinenden stark erweiterten zweiten Version auf ftp://dirac.cnrs-orleans.fr/pub/ftp). Darin sind zwar keine derartig genauen Potentiale enthalten, aber die Bibliothek ist so modular, dass man neue Potentiale einbauen kann, ohne irgendetwas am bestehenden Code zu aendern. MfG Konrad Hinsen. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.55.69 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Apr 23 13:50:05 1999 Received: from lgsx01.lg.ehu.es (lgsx01.lg.ehu.es [158.227.2.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA05584 for ; Fri, 23 Apr 1999 13:49:52 -0400 Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx01.lg.ehu.es (8.8.5/8.8.5) with SMTP id TAA32021 for ; Fri, 23 Apr 1999 19:47:59 +0200 (MET DST) Date: Fri, 23 Apr 1999 19:45:53 +0200 (MET DST) From: Pablo Vitoria Garcia To: chemistry@ccl.net Subject: Trouble in G94 with MP2 Freq Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, This is the first time I tried to calculate the IR spectrum with MP2, and I have the following problem. I read in the manual that analytical frequencies need MP2=SEMIDIRECT. So I used the following input: %Mem=14MW %Chk=/temporal/qipguloj/ptcno4.chk #P MP2=(SEMIDIRECT,VERYSTINGY)/LANL2DZ GUESS=READ MAXDISK=1100MB FREQ= (ANALYTIC,HPMODES) GEOM=CHECKPOINT (rest omitted) And the computation stopped with: Analytic MP2 frequencies require a (semi-)direct transformation. Error termination via Lnk1e in /usr/local/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. I would appreciate any help. Could it be that analytical frequencies are not available with core potentials (LANL2DZ is an only-valence basis set, with core replaced by an ECP). Thank you very much Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 94 6012000 Ext. 5529 -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Apr 23 14:38:54 1999 Received: from mozart.us.es (mozart.us.es [150.214.145.57]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA06221 for ; Fri, 23 Apr 1999 14:38:52 -0400 Received: by mozart.us.es (1.38.193.4/16.2) id AA19577; Fri, 23 Apr 1999 20:31:14 +0100 Date: Fri, 23 Apr 1999 20:31:14 +0100 (WETDST) From: Jose Manuel Martinez Fernandez To: chemistry@ccl.net Subject: oligonucleotide strands MD simulations Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I'm recently involved in MD simulations of nucleotide strands. I would appreciate any reference concerning free MD simulation codes containing a force field library appropiate for DNA simulations. thanks in advance, josema __________________________________________________________ _ _ _ Jose Manuel Martinez Fernandez, Ph.D. _ _ Dept. de Quimica Fisica, Universidad de Sevilla _ _ Facultad de Quimica, SEVILLA 41012, SPAIN _ _ e-mail: jmmartin@cica.es _ _ josema@mozart.us.es _ __________________________________________________________ From chemistry-request@server.ccl.net Fri Apr 23 16:49:56 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA07188 for ; Fri, 23 Apr 1999 16:49:55 -0400 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA29479 Fri, 23 Apr 1999 16:46:04 -0400 (EDT) Received: (from daemon@localhost) by bioc1.msi.com (980427.SGI.8.8.8/970903.SGI.AUTOCF) id NAA23563; Fri, 23 Apr 1999 13:44:26 -0700 (PDT) Received: from nxt-pc.msi.com(146.202.7.237) by bioc1.msi.com via smap (V2.0) id xma023561; Fri, 23 Apr 99 13:44:23 -0700 Message-Id: <3.0.3.32.19990423134357.006aa4c0@146.202.6.218> X-Sender: nxt@146.202.6.218 X-Mailer: QUALCOMM Windows Eudora Pro Version 3.0.3 (32) Date: Fri, 23 Apr 1999 13:43:57 -0700 To: "Merethe Sjovoll" , chemistry@www.ccl.net From: Noppawan Tanpipat Subject: Re: CCL:Estimation of vapour pressure of organic liquids and solids Cc: arichards@msicam.co.uk In-Reply-To: <9904221014.ZM20869@fskru5.hre.hydro.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Merethe, MSI has a COSMO-RS feature in the DMol3 program that will predict the vapour pressure of organic liquids. For more information see http://www.msi.com/solutions/products/cerius2/modules/dmol/cosmors.html Best regards, Noppawan Tanpipat At 10:14 AM 4/22/99 -0600, Merethe Sjovoll wrote: >Hi everybody, > >is there a way of estimating in a crude way the vapour pressure of organic >liquids and solids? I have a whole bunch of molecules and I don't need absolute >values, just look for tendencies. So I imagine some calculation formula which >perhaps contains temperature, possibly boiling point and melting point, or >perhaps dipole moment, molecular weight etc. (easily accessible quanities). > >Is this wishful thinking? > >Best regards > >Merethe Sjovoll > >-- > >******************************************************** >Merethe Sjovoll, Ph.D. * * >Senior Research Scientist * * >Norsk Hydro a.s Research Center * * > * * >P.O.Box 2560 * HYDRO * >N-3907 Porsgrunn, * RESEARCH * >Norway * * > * ((( * >email: Merethe.Sjovoll@hre.hydro.com * (=====) * >Phone:+47 35 56 48 97 * * >Fax :+47 35 56 27 22 * * >******************************************************** >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > ************************************* Noppawan Tanpipat, Ph.D. Product Manager, Quantum Chemistry Molecular Simulations Inc. 9685 Scranton Road San Diego, CA 92121 Tel: (619) 799-5332 Fax: (619) 458-0136 Email: nxt@msi.com From chemistry-request@server.ccl.net Fri Apr 23 17:44:29 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA07735 for ; Fri, 23 Apr 1999 17:44:29 -0400 Received: from houdini.tds-tds.com (www.tds-tds.com [207.99.16.200]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA29581 Fri, 23 Apr 1999 17:40:37 -0400 (EDT) Received: from houdini.tds-tds.com ([207.99.16.200]) by houdini.tds-tds.com (Netscape Mail Server v2.0) with SMTP id AAA1452; Fri, 23 Apr 1999 17:30:12 -0500 Date: Fri, 23 Apr 1999 17:30:12 -0400 (EDT) From: "Mildred R. Green PhD" To: Noppawan Tanpipat cc: Merethe Sjovoll , chemistry@www.ccl.net, arichards@msicam.co.uk Subject: Re: CCL:Estimation of vapour pressure of organic liquids and solids In-Reply-To: <3.0.3.32.19990423134357.006aa4c0@146.202.6.218> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The LOADER for Windows program can generate a complete set of thermodynamically consistent properties for fluids. The update scheduled for release in September will also handle the properties of solids. A wide variety of estimation methods, including UNIFAC, are available. More information about LOADER is available from our WEb site: www.tds-tds.com. Mildred Green ------------------------------------------------------------------------------ Technical Database Services, Inc (TDS) EMAIL: mrgreen@tds-tds.com Phone: 212 245 0044 FAX: 212 247 0587 WEBSITE: http://www.tds-tds.com ------------------------------------------------------------------------------ On Fri, 23 Apr 1999, Noppawan Tanpipat wrote: > > Dear Merethe, > > MSI has a COSMO-RS feature in the DMol3 program that will predict the > vapour pressure of organic liquids. For more information see > http://www.msi.com/solutions/products/cerius2/modules/dmol/cosmors.html > > Best regards, > > Noppawan Tanpipat > > > > At 10:14 AM 4/22/99 -0600, Merethe Sjovoll wrote: > >Hi everybody, > > > >is there a way of estimating in a crude way the vapour pressure of organic > >liquids and solids? I have a whole bunch of molecules and I don't need > absolute > >values, just look for tendencies. So I imagine some calculation formula which > >perhaps contains temperature, possibly boiling point and melting point, or > >perhaps dipole moment, molecular weight etc. (easily accessible quanities). > > > >Is this wishful thinking? > > > >Best regards > > > >Merethe Sjovoll > > > >-- > > > >******************************************************** > >Merethe Sjovoll, Ph.D. * * > >Senior Research Scientist * * > >Norsk Hydro a.s Research Center * * > > * * > >P.O.Box 2560 * HYDRO * > >N-3907 Porsgrunn, * RESEARCH * > >Norway * * > > * ((( * > >email: Merethe.Sjovoll@hre.hydro.com * (=====) * > >Phone:+47 35 56 48 97 * * > >Fax :+47 35 56 27 22 * * > >******************************************************** > >-= This is automatically added to each message by mailing script =- > >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > Admins > >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > > > > > > > > > > > ************************************* > Noppawan Tanpipat, Ph.D. > Product Manager, Quantum Chemistry > Molecular Simulations Inc. > 9685 Scranton Road > San Diego, CA 92121 > > Tel: (619) 799-5332 > Fax: (619) 458-0136 > Email: nxt@msi.com > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Fri Apr 23 18:23:25 1999 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA08136 for ; Fri, 23 Apr 1999 18:23:25 -0400 Received: from broadway.gc.cuny.edu (broadway.gc.cuny.edu [146.96.128.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA29671 Fri, 23 Apr 1999 18:19:31 -0400 (EDT) Received: by broadway.gc.cuny.edu id AA14127; Fri, 23 Apr 1999 18:18:10 -0400 Date: Fri, 23 Apr 1999 18:18:10 -0400 (EDT) From: Artem Masunov X-Sender: amasunov@broadway.gc.cuny.edu To: Merethe Sjovoll Cc: chemistry@www.ccl.net, arichards@msicam.co.uk Subject: Re: CCL:Estimation of vapour pressure of organic liquids and solids In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ACD has a module for empirical prediction of vapor pressure. And it looks to be able to handle solids already.. http://www.acdlabs.com/products/bp/ Hope this helps, Artem Masunov On Fri, 23 Apr 1999, Mildred R. Green PhD wrote: > The LOADER for Windows program can generate a complete set of > thermodynamically consistent properties for fluids. The update scheduled > for release in September will also handle the properties of solids. A > wide variety of estimation methods, including UNIFAC, are available. More > information about LOADER is available from our WEb site: www.tds-tds.com. > ------------------------------------------------------------------------------ > On Fri, 23 Apr 1999, Noppawan Tanpipat wrote: > > > > MSI has a COSMO-RS feature in the DMol3 program that will predict the > > vapour pressure of organic liquids. For more information see > > http://www.msi.com/solutions/products/cerius2/modules/dmol/cosmors.html > ------------------------------------------------------------------------------ > > >Hi everybody, > > > > > >is there a way of estimating in a crude way the vapour pressure of organic > > >liquids and solids? I have a whole bunch of molecules and I don't need > > absolute > > >values, just look for tendencies. So I imagine some calculation formula which > > >perhaps contains temperature, possibly boiling point and melting point, or > > >perhaps dipole moment, molecular weight etc. (easily accessible quanities). > > > > > >Is this wishful thinking? > > > > > >Best regards > > > > > >Merethe Sjovoll