From owner-chemistry@ccl.net Thu Mar 6 04:06:01 2008 From: "Maxim Kholin maxim.kholin..q-pharm.com" To: CCL Subject: CCL: ADME predict software Message-Id: <-36430-080306040345-26636-oab1k5oxj7QLCPJxQvmK3A*_*server.ccl.net> X-Original-From: "Maxim Kholin" Content-Type: multipart/alternative; boundary="----=_NextPart_000_17CC_01C87F82.602829A0" Date: Thu, 6 Mar 2008 12:05:31 +0300 MIME-Version: 1.0 Sent to CCL by: "Maxim Kholin" [maxim.kholin,q-pharm.com] This is a multi-part message in MIME format. ------=_NextPart_000_17CC_01C87F82.602829A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, In one month new ADME software q-ADME is expected to be released. It = will allow half-life and oral bioavailability predictions for small = molecules.=20 To ensure getting a free demo as soon it be released please subscribe at = http://www.q-lead.com/adme_pk Maxim Kholin ----- Original Message -----=20 From: Fan,Huajun hjfana/pvamu.edu=20 To: Kholin, Maxim N =20 Sent: Thursday, March 06, 2008 5:30 AM Subject: CCL: ADME predict software Hi all: Could anyone tell me where I can find ADME prediction sofwre for a = database or lists compouds in sdf format? I remember seeing such post = here but I couldn't find in my email or ccl websit. Also, does anyone = know if ADME database or libaray or something like that exists. Thanks! Huajun ------=_NextPart_000_17CC_01C87F82.602829A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,
In one month new ADME software q-ADME = is expected=20 to be released. It will allow half-life and oral bioavailability = predictions=20 for small molecules.
To ensure getting a free demo as soon = it be=20 released please subscribe at http://www.q-lead.com/adme_pk<= /FONT>
 
Maxim Kholin
 
 
----- Original Message -----
From:=20 Fan,Huajun = hjfana/pvamu.edu
Sent: Thursday, March 06, 2008 = 5:30=20 AM
Subject: CCL: ADME predict = software

Hi all:
Could anyone tell me where I can find ADME=20 prediction sofwre for a database or lists compouds in = sdf=20 format? I remember seeing such post here but I couldn't find in my = email or=20 ccl websit. Also, does anyone know if ADME database or libaray or = something=20 like that exists.
Thanks! Huajun ------=_NextPart_000_17CC_01C87F82.602829A0-- From owner-chemistry@ccl.net Thu Mar 6 06:35:00 2008 From: "Jose P. Ceron jpceron%a%um.es" To: CCL Subject: CCL:G: G03-SCRF calculations with hexane Message-Id: <-36431-080306063321-1855-NYAd8w2awG3ZSdlhihae2g^server.ccl.net> X-Original-From: "Jose P. Ceron" Date: Thu, 6 Mar 2008 06:33:17 -0500 Sent to CCL by: "Jose P. Ceron" [jpceron(_)um.es] Dear all, I need to include solvent effects in TDDFT calculations to compare my results with experimental data. The problem is that the UV-Vis spectra are made in hexane and this solvent is not define in Gaussian. I know EPS, RSOLV, DENSITY and EPSINF keyword can be used with PCM model, but is it enough to specify EPS(hexane)=2.0? Any suggestion will be welcome!! Thanks in advanced, Jose ----------------------- Jose P. Ceron University of Murcia From owner-chemistry@ccl.net Thu Mar 6 07:49:00 2008 From: "Kalju Kahn kalju=chem.ucsb.edu" To: CCL Subject: CCL: Coupled Cluster and MP4 in peptides Message-Id: <-36432-080306071021-22801-gTFjY/jBE/pKXL9RFB0YNA:-:server.ccl.net> X-Original-From: "Kalju Kahn" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Thu, 6 Mar 2008 04:10:01 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: "Kalju Kahn" [kalju{:}chem.ucsb.edu] Hi Pablo, You may also want to consider that only few programs implement analytical gradients for methods fancier than MP2. The numerical optimization of large flexible systems can be *very* time consuming. As for single point jobs, get as much memory as you can ... the speed of the transformation step in such large systems scales favorably with available memory as fewer passes are needed. > In my group, at the University of Zaragoza, we are planning to build a new > cluster to perform high-level QC calculations. Meaning CCSD, CCSD(T), > MP4(SDQ) and MP4, with basis sets (Dunning's, for example) of, say, > double-, triple- and quadruple-zeta quality (if possible). ... > We would like to calculate single-point energies, gradients and maybe > second derivatives of the energy of these systems using the aforementioned > levels of the quantum chemical theory. Good luck, Kalju ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Kalju Kahn Department of Chemistry and Biochemistry UC Santa Barbara, CA 93106 From owner-chemistry@ccl.net Thu Mar 6 08:45:00 2008 From: "andrea spitaleri spitaleri.andrea\a/hsr.it" To: CCL Subject: CCL: Protein-RNA docking program Message-Id: <-36433-080306081025-13940-I0K0chKeLNzqgwms3dArRQ-$-server.ccl.net> X-Original-From: andrea spitaleri Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 06 Mar 2008 14:10:08 +0100 MIME-Version: 1.0 Sent to CCL by: andrea spitaleri [spitaleri.andrea:-:hsr.it] Hi Daky, have look to HADDOCK: http://www.nmr.chem.uu.nl/haddock/ cheers andrea aarsiv aardak compchem2008{=}gmail.com wrote: > Hi CCLers, > Would anybody provide me the online web server program to predict > Protein-RNA interaction complex. > > Thanks in advance, > Daky > -- ------------------------------- Andrea Spitaleri PhD Dulbecco Telethon Institute c/o DIBIT Scientific Institute Biomolecular NMR, 1B4 Via Olgettina 58 20132 Milano (Italy) http://biomolecularnmr.ihsr.dom/ Tel: 0039-0226434348/5622/3497/4922 Fax: 0039-0226434153 ------------------------------- From owner-chemistry@ccl.net Thu Mar 6 09:19:01 2008 From: "Simon Cross simon-.-moldiscovery.com" To: CCL Subject: CCL: ADME predict software Message-Id: <-36434-080306051336-24074-nYZ9lfJS60bHtUAXpqoNXw]![server.ccl.net> X-Original-From: Simon Cross Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 06 Mar 2008 09:39:55 +0000 MIME-Version: 1.0 Sent to CCL by: Simon Cross [simon#moldiscovery.com] Dear Huajun, Molecular Discovery specialises in this area. VolSurf creates a large range of molecular descriptors from 3D Molecular Interaction Fields (MIFs) produced by our software GRID, which are particularly relevant to ADME prediction and are also simple to interpret. An example would be the interaction energy moment descriptor between hydrophobic and hydrophilic regions, which is important for membrane permeability prediction. These can then be used with the provided chemometric tools to build statistical models. VolSurf also comes with a number of models that we have developed using both public and pharmaceutical data, including passive intestinal absorption, blood-brain barrier permeation, solubility, biopharmaceutical classification (combined solubility/permeability), protein binding, volume of distribution, hERG, and metabolic stability. So the purpose behind VolSurf is two-fold: 1. Use the descriptors and your own ADME data to build your own models (or add to the existing models) 2. Use the models directly for prediction In addition, we have the software MetaSite for predicting the site of metabolism for drug-like compounds, using Cytochrome P450 recognition (2C9, 2D6, 3A4, 1A2, 2C19) and chemical reactivity. Blocking such sites can optimise the metabolic profile, but also risks the creation of an inhibitor that binds but cannot be metabolised. MetaSite also predicts the functionality that is directing the site of metabolism, so this can be modified, lowering the potential risk of creating the potentially toxic inhibitor. You can see more about these (and other) tools on our website www.moldiscovery.com. If you would like more information then I would recommend you contact our sales_at_moldiscovery_dot_com address. All the best, Simon --- Dr Simon Cross Snr Scientist & Product Manager Molecular Discovery Ltd Fan,Huajun hjfana/pvamu.edu wrote: > Hi all: > Could anyone tell me where I can find ADME prediction sofwre for a > database or lists compouds in sdf format? I remember seeing such post > here but I couldn't find in my email or ccl websit. Also, does anyone > know if ADME database or libaray or something like that exists. > Thanks! Huajun From owner-chemistry@ccl.net Thu Mar 6 09:54:00 2008 From: "Anica L mmermann anica|chem.uni-potsdam.de" To: CCL Subject: CCL: Installing sybyl on a suse linux system Message-Id: <-36435-080305075809-27601-K8L44gUA99ysOewcZqSkFA+*+server.ccl.net> X-Original-From: "Anica L mmermann" Date: Wed, 5 Mar 2008 07:58:06 -0500 Sent to CCL by: "Anica L mmermann" [anica_+_chem.uni-potsdam.de] does anybody have some experience in installing sybyl on a suse linux system? > From: anica{:}chem.uni-potsdam.de From owner-chemistry@ccl.net Thu Mar 6 10:30:02 2008 From: "Steven Kirk Steven.Kirk(_)hv.se" To: CCL Subject: CCL:G: Simple Batch/Queue Software for Linux 64-bit/ Gaussian 03 Message-Id: <-36436-080305100218-12627-uj/8LOjrRkRRvkHZCbog7A[-]server.ccl.net> X-Original-From: Steven Kirk Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Wed, 05 Mar 2008 15:03:31 +0100 MIME-Version: 1.0 Sent to CCL by: Steven Kirk [Steven.Kirk#%#hv.se] Soren Eustis soren###jhu.edu wrote: > Sent to CCL by: "Soren Eustis" [soren- -jhu.edu] I have relied on > WebMo to handle my queuing for G03 on windows. Now that I have G03 > running on my Linux EM64T, I would love to get that working as well. > However, for the time being it has eluded me. > > In the mean time, can anyone recommend a simple batch program that > will work under Linux (OpenSuse to be specific). The Gaussian manual > talks about NQS... SQS (http://sqs.sourceforge.net) is simple and works well. I haven't tested it under OpenSuse, but it works fine under Fedora Core 7. Steve Kirk -- Dr. Steven R. Kirk Dept. of Technology, Mathematics & Computer Science (P)+46 520 223215 University West (F)+46 520 223299 P.O. Box 957 Trollhattan 461 29 SWEDEN http://beacon.webhop.org From owner-chemistry@ccl.net Thu Mar 6 11:08:01 2008 From: "beilstein Kiim beilstein-*-nate.com" To: CCL Subject: CCL: Pipeline Pilot Chart Message-Id: <-36437-080306023020-16666-PJAWtyAU9It1tkWpbfaBHA|server.ccl.net> X-Original-From: "beilstein Kiim" Date: Thu, 6 Mar 2008 02:30:16 -0500 Sent to CCL by: "beilstein Kiim" [beilstein:nate.com] Is it possible to make chart with single propety without bin or Min/Max value in Pipeline Pilot? From owner-chemistry@ccl.net Thu Mar 6 12:39:00 2008 From: "Karen.Green-#-sanofi-aventis.com" To: CCL Subject: CCL: XY Scatter Plot Viewer RE: Pipeline Pilot Chart Message-Id: <-36438-080306123359-10359-eFNcstYRmfpuOYgahVEmUA:_:server.ccl.net> X-Original-From: Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Thu, 6 Mar 2008 10:01:21 -0700 MIME-Version: 1.0 Sent to CCL by: [Karen.Green~!~sanofi-aventis.com] What do you want to plot? If you want to get the frequency of each exact value and plot that then pipe into the "XY Scatter Plot Viewer" component -----Original Message----- > From: owner-chemistry!^!ccl.net [mailto:owner-chemistry!^!ccl.net]=20 Sent: Thursday, March 06, 2008 12:30 AM To: Green, Karen SMA/US Subject: CCL: Pipeline Pilot Chart Sent to CCL by: "beilstein Kiim" [beilstein:nate.com] Is it possible to make chart with single propety without bin or Min/Max value in Pipeline Pilot? -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Mar 6 14:04:00 2008 From: "Martin Kaupp kaupp+/-mail.uni-wuerzburg.de" To: CCL Subject: CCL: Intern. Conference "Electronic Processes in pi-Conjugated Molecules" Message-Id: <-36439-080306140107-5044-+ybpW+XdPKBbkNKIEMN4BA ~~ server.ccl.net> X-Original-From: "Martin Kaupp" Date: Thu, 6 Mar 2008 14:01:03 -0500 Sent to CCL by: "Martin Kaupp" [kaupp=-=mail.uni-wuerzburg.de] Dear CCLers, This is the first announcement of an international conference that deals with synthetic, physical, spectroscopic, theoretical, and applied aspects of pi-conjugated molecules, and of the important materials composed thereof. The conference will take place October 7-10, 2008 in beautiful Wrzburg residence, part of UNESCO's world cultural heritage. It is organized within the framework of graduate college GRK1221 "Control of Electronic Properties of Aggregated pi-Conjugated Molecules" of German Science Foundation (see http://www.grk1221.de/). A flyer of the conference is available on that site. Further information will become available on that graduate college web page in due course. Registration for the conference will open at the beginning of April, and information about travelling and accommodation will then also be available; the expected conference fee will be 100 Euro (50 Euro for PhD students). Please forward this information also to colleagues or coworkers that might be interested in participating. Participation will be limited to about 100-120 persons. We are looking forward to an interesting conference that will allow the fruitful exchange between chemists and physicists, between experimentalists and theoreticians, and between synthetic chemists and spectroscopists in this important area between fundamental and applied science. Sincerely, Martin Kaupp (conference chair) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Prof. Dr. Martin Kaupp Institut fr Anorganische Chemie Universitt Wrzburg Am Hubland D-97074 Wrzburg e-mail:kaupp|a|mail.uni-wuerzburg.de Tel.: +49 931/888-5281, Fax: +49 931/888-7135 http://www-anorganik.chemie.uni-wuerzburg.de/kaupp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Office of the Graduate College GRK1221: Uschi Rppel Institut fr Organische Chemie Universitt Wrzburg Am Hubland D-97074 Wrzburg e-mail: grk1221|a|chemie.uni-wuerzburg.de Tel.: +49 931/888-5423 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From owner-chemistry@ccl.net Thu Mar 6 16:40:01 2008 From: "ALBERT POATER TEIXIDOR albert.poater{=}udg.edu" To: CCL Subject: CCL: KIE calculations Message-Id: <-36440-080306161241-20658-3NFRUlseiyP5otACz449wQ]-[server.ccl.net> X-Original-From: "ALBERT POATER TEIXIDOR" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8 Date: Thu, 6 Mar 2008 21:05:54 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater[-]udg.edu] Dear CCL members, Could you explain me the easiest way to calculate the KIE from Guassian optimizations in order to compare the KIE of two different patways? Thanks in advance, Albert From owner-chemistry@ccl.net Thu Mar 6 17:16:00 2008 From: "Alcides Simao alsimao~~gmail.com" To: CCL Subject: CCL:G: A question to the GAUSSIAN group Message-Id: <-36441-080306135317-23781-LdcApNf2AbUHcXxwlXlLOA a server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_2998_32386664.1204829584065" Date: Thu, 6 Mar 2008 18:53:04 +0000 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao*_*gmail.com] ------=_Part_2998_32386664.1204829584065 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Dr Clemente, I have some ideas/suggestions to make to you, and also some doubts. First, what are the kind of DFT functionals hardcoded in GAUSSIAN? In my present research, in hydrogen-bonding, I've been interested in using some rather 'exotic' functionals, such as MPWPW91, by Barone, which seems to be implemented in GAUSSIAN. However, I would very much to know which functionals are implemented in GAUSSIAN, and which ones are more recomendable for computing intermolecular H-bonding. As a spectroscopist, I am sometimes baffled with overtones, fermi ressonances, and anharmonic vibrations. while the latter is implemented in GAUSSIAN (although I am not sure of its scope), overtones and Fermi ressonances procedures seems not to be available. For me, they are of great interest! Another feature that I would like to see is the way that electron density changes during a specific vibrational mode. This is particulary useful for some times of docking that involve just on kind of molecular motion. My very best regards, Alcides ------=_Part_2998_32386664.1204829584065 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Dear Dr Clemente,

I have some ideas/suggestions to make to you, and also some doubts.

First, what are the kind of DFT functionals hardcoded in GAUSSIAN?

In my present research, in hydrogen-bonding, I've been interested in using some rather 'exotic' functionals, such as MPWPW91, by Barone, which seems to be implemented in GAUSSIAN. However, I would very much to know which functionals are implemented in GAUSSIAN, and which ones are more recomendable for computing intermolecular H-bonding.

As a spectroscopist, I am sometimes baffled with overtones, fermi ressonances, and anharmonic vibrations. while the latter is implemented in GAUSSIAN (although I am not sure of its scope), overtones and Fermi ressonances procedures seems not to be available. For me, they are of great interest!

Another feature that I would like to see is the way that electron density changes during a specific vibrational mode. This is particulary useful for some times of docking that involve just on kind of molecular motion.

My very best regards,

Alcides
 ------=_Part_2998_32386664.1204829584065-- From owner-chemistry@ccl.net Thu Mar 6 19:38:00 2008 From: "Arthur computationalboy|,|gmail.com" To: CCL Subject: CCL: Protein-RNA docking program Message-Id: <-36442-080306050457-21969-zzDIj9zYjFmIxcV1uY6b2Q:+:server.ccl.net> X-Original-From: "Arthur" Content-Type: multipart/alternative; boundary="----=_NextPart_08030613055557826738883_002" Date: Thu, 6 Mar 2008 16:01:05 +0800 MIME-Version: 1.0 Sent to CCL by: "Arthur"[computationalboy*|*gmail.com] ------=_NextPart_08030613055557826738883_002 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: base64 R1dJRERodHRwOi8vZ3dpZGQuYmlvaW5mb3JtYXRpY3Mua3UuZWR1L2hvbWUgDQpGYXN0Y29udGFj dGh0dHA6Ly9zdHJ1Y3R1cmUucGl0dC5lZHUvc2VydmVycy9mYXN0Y29udGFjdC8gDQpTUElOLVBQ aHR0cDovL3RyYW50b3IuYmlvYy5jb2x1bWJpYS5lZHUvY2dpLWJpbi9TUElOLyANCkhBRERPQ0to dHRwOi8vd3d3Lm5tci5jaGVtLnV1Lm5sL3doaXNjeS8gDQpDbHVzUHJvaHR0cDovL25yYy5idS5l 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PkhpIENDTGVycyw8QlI+V291bGQgYW55Ym9keSBwcm92aWRlIG1lIHRoZSBvbmxpbmUgd2ViIHNl cnZlciBwcm9ncmFtIHRvIA0KICBwcmVkaWN0IFByb3RlaW4tUk5BIGludGVyYWN0aW9uIGNvbXBs ZXguPEJSPiZuYnNwOzxCUj5UaGFua3MgaW4gDQogIGFkdmFuY2UsPEJSPkRha3kmbmJzcDsgPC9E SVY+PC9CTE9DS1FVT1RFPjwvQk9EWT48L0hUTUw+DQo= ------=_NextPart_08030613055557826738883_002-- From owner-chemistry@ccl.net Thu Mar 6 20:12:01 2008 From: "Nagesh Babu Idupulapati nbi002 ~~ LaTech.edu" To: CCL Subject: CCL:G: Energy barriers-BLYP method Message-Id: <-36443-080306190926-15526-r3mbaxFFHjL9cEAd5MxYFA-*-server.ccl.net> X-Original-From: Nagesh Babu Idupulapati Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 06 Mar 2008 16:46:06 -0600 MIME-Version: 1.0 Sent to CCL by: Nagesh Babu Idupulapati [nbi002*_*LaTech.edu] Dear CCL members I am performing Transition state calculations on a particular enzyme oxidation mechanism by obtaining reactant, intermediates and product using gaussian calculations using BLYP/6-31G** method and basis set. Iam getting energy barriers between 20-30 kcal/mol between different intermediates and transition states involved in the mechanism. Actually, there is no experimental evidence for me to compare these barriers for that particular enzyme. can anybody please let me know, whether the energy barriers obtained by this BLYP are underestimated or overestimated????? I really need to justify my results, if they are ok I would really appreciate anybody's help. Regards Nagesh ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program. From owner-chemistry@ccl.net Thu Mar 6 20:48:00 2008 From: "Alexander Hoepker achoepker**gmail.com" To: CCL Subject: CCL: KIE calculations Message-Id: <-36444-080306190956-15581-nnD6s9xGMSnb6j/eCzK+Og . server.ccl.net> X-Original-From: "Alexander Hoepker" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 6 Mar 2008 18:14:52 -0500 MIME-Version: 1.0 Sent to CCL by: "Alexander Hoepker" [achoepker=-=gmail.com] Dear Albert, this will require you to calculate ground state and transition energies of the protio and deuterio forms (assuming this is the isotopic substitution you're referring to). The KIE can then be computed by taking the exponential of the difference in the activation free energies according to the Eyring equation (k1/k2=exp(deltaG2-deltaG1) where deltaG is the difference of ground state and transition state energies. Hope this helps Alex On Thu, Mar 6, 2008 at 3:05 PM, ALBERT POATER TEIXIDOR albert.poater{=}udg.edu wrote: > > Sent to CCL by: "ALBERT POATER TEIXIDOR" [albert.poater[-]udg.edu] > Dear CCL members, > Could you explain me the easiest way to calculate the KIE from Guassian > optimizations in order to compare the KIE of two different patways? > Thanks in advance, > Albert> > > From owner-chemistry@ccl.net Thu Mar 6 21:23:00 2008 From: "Guanna Li gnli .. dicp.ac.cn" To: CCL Subject: CCL: VASP:how to calculate phonon spectrum ? Message-Id: <-36445-080306203940-23047-rFdwrv37CCmUMecNbYd9AQ*server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Fri, 7 Mar 2008 09:38:35 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli*dicp.ac.cn] Dear CCLer, dose anybody have some experience in calculating phonon spectrum by VASP? could anybody please give me an example of the input file or recommend another opensource process ? Thanks in advance! -------------- 2008-03-07 Best wishes Guanna Li Email: gnli(a)dicp.ac.cn