Ghislain

= --Apple-Mail-1-493560062-- From owner-chemistry@ccl.net Tue Dec 14 10:05:00 2010 From: "mohamed aish mhmdaish^^^yahoo.com" To: CCL Subject: CCL: fluorescence enhancement quenching Message-Id: <-43379-101214100343-13967-lJYZ4Kh8RU899ZGcI1a04w#%#server.ccl.net> X-Original-From: mohamed aish Content-Type: multipart/alternative; boundary="0-753841930-1292339017=:7415" Date: Tue, 14 Dec 2010 07:03:37 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: mohamed aish [mhmdaish%%yahoo.com] --0-753841930-1292339017=:7415 Content-Type: text/plain; charset=us-ascii Hi Groups;I am wondering if anybody have an idea, or references, about the mathematical modeling of the fluorescence enhancement and quenching using parameters from the output of DFT or ab initio calculations? Best Regards --0-753841930-1292339017=:7415 Content-Type: text/html; charset=us-ascii

Hi Groups;

I am wondering if anybody have an idea, or references, about the mathematical modeling of the fluorescence enhancement and quenching using parameters from the output of DFT or ab initio calculations?

Best Regards

--0-753841930-1292339017=:7415-- From owner-chemistry@ccl.net Tue Dec 14 11:32:00 2010 From: "A C Sykes adam.sykes^_^quanano.co.uk" To: CCL Subject: CCL: Average Computational Chemistry Contract Research Fees Message-Id: <-43380-101214111602-5441-Iy2XdyyYuzVn9VL/n29VOg\a/server.ccl.net> X-Original-From: "A C Sykes" Date: Tue, 14 Dec 2010 11:16:00 -0500 Sent to CCL by: "A C Sykes" [adam.sykes(_)quanano.co.uk] I am looking into branching out into the contract research field. However, I am unsure of the average fees charged for such services, as I am from an academic research background. The various companies that offer this service do not publish their fee structures. I am sure quotes are given on a per contract basis, but there has to be a guiding hourly/daily rate which can be used for quoting. Thank you for your help. From owner-chemistry@ccl.net Tue Dec 14 12:07:01 2010 From: "Simon Harris sihar3000[A]hotmail.co.uk" To: CCL Subject: CCL: Quality Control Message-Id: <-43381-101214104804-3190-2XCqSmLtqYvN9AXb9V6IpA]^[server.ccl.net> X-Original-From: "Simon Harris" Date: Tue, 14 Dec 2010 10:48:03 -0500 Sent to CCL by: "Simon Harris" [sihar3000]![hotmail.co.uk] Dear Subscribers, Please could you help me. I am working on QSAR and would like to know how a quality control studies is done for descriptors. I don't mean the validation of the dataset (cross-validation or external validation-no) but more the validation of the values of the descriptors obtained from the software used to calculate them. Is there a way to do this? Is there to justify values from your choosen software apart from recalculating the descriptors using another software? Thank you for your help in advance Simon Harris Sihar3000() hotmail.co.uk Brighton UK From owner-chemistry@ccl.net Tue Dec 14 13:36:00 2010 From: "Dave.Winkler%a%csiro.au" To: CCL Subject: CCL: Quality Control Message-Id: <-43382-101214133123-28191-fVkajqfTBbsybBC4IKOkeQ(_)server.ccl.net> X-Original-From: Content-Language: en-AU Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 Dec 2010 05:31:01 +1100 MIME-Version: 1.0 Sent to CCL by: [Dave.Winkler[*]csiro.au] That is an interesting question Simon. This issue may not be as important as you think unless you want the model to be interpretable in physicochemical terms. For example, measured log octanol/water partition coefficient is commonly used as a descriptor. However, it is really just a surrogate for the lipophilic properties of molecules, presumably telling you about their ability to cross biological membranes and to bind to proteins where the interaction is largely lipophilic (e.g. nuclear receptors). Measured logP can also be predicted by rule-based or descriptors-based QSAR models so in essence you are substituting another set of descriptors for the measured logP values. These descriptors in turn could be estimated by other descriptors. The bottom line is that some relatively obscure descriptors like autocorrelation functions, molecular fields, molecular eigenvalue descriptors can be useful for generating models even when their connections to the physical interactions is too complex to pick apart. However simpler, interpretable descriptors are always preferred provided they generate a strong model, and one must always be aware of generating chance correlations, overfitted models, correlations without causation. Dave Prof. Dave Winkler Senior Principal Research Scientist Biomaterials & Regenerative Medicine CSIRO Materials Science and Engineering Clayton 3168, Australia ________________________________________ > From: owner-chemistry+dave.winkler==csiro.au_-_ccl.net [owner-chemistry+dave.winkler==csiro.au_-_ccl.net] On Behalf Of Simon Harris sihar3000[A]hotmail.co.uk [owner-chemistry_-_ccl.net] Sent: Wednesday, 15 December 2010 2:48 AM To: Winkler, Dave (CMSE, Clayton) Subject: CCL: Quality Control Sent to CCL by: "Simon Harris" [sihar3000]![hotmail.co.uk] Dear Subscribers, Please could you help me. I am working on QSAR and would like to know how a quality control studies is done for descriptors. I don't mean the validation of the dataset (cross-validation or external validation-no) but more the validation of the values of the descriptors obtained from the software used to calculate them. Is there a way to do this? Is there to justify values from your choosen software apart from recalculating the descriptors using another software? Thank you for your help in advance Simon Harris Sihar3000===hotmail.co.uk Brighton UKhttp://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 Tue Dec 14 14:11:00 2010 From: "Jiabo Li jiaboli * yahoo.com" To: CCL Subject: CCL: VB2000 on MacOS Message-Id: <-43383-101214140850-19842-0JmAIz969NwWaNOyo3GRzw]|[server.ccl.net> X-Original-From: Jiabo Li Content-Type: multipart/alternative; boundary="0-236253394-1292353724=:60276" Date: Tue, 14 Dec 2010 11:08:44 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Jiabo Li [jiaboli(a)yahoo.com] --0-236253394-1292353724=:60276 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable First, make sure you have both Fortran and C compiler installed on your Mac= OS. VB2000 uses a small piece of C code for dynamic memory allocation. Ther= e is also an option in the installation to use static memory and you don't = need the C code. Please contact me directly for your problem (send me the l= og file of your compilation). A user recently had similar issue on MacOS an= d got a solution, and you can ask this user directly for help.=20 =A0 Jiabo --- On Tue, 12/14/10, Ghislain Deslongchamps ghislain/aunb.ca wrote: > From: Ghislain Deslongchamps ghislain/aunb.ca Subject: CCL: VB2000 on MacOS To: "Li, Jiabo " Date: Tuesday, December 14, 2010, 5:29 AM Hi all, Does anyone have instructions on how to compile VB2000 on MacOS X (10.6.x)?= I tried with g77 but without success. Thanks. Seasons Greetings! Ghislain --0-236253394-1292353724=:60276 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

First, make sure you have both Fortran a= nd C compiler installed on your MacOS. VB2000 uses a small piece of C code = for dynamic memory allocation. There is also an option in the installation = to use static memory and you don't need the C code. Please contact me direc= tly for your problem (send me the log file of your compilation). A user rec= ently had similar issue on MacOS and got a solution, and you can ask this u= ser directly for help.

Jiabo

--- On Tue, 12/14/10, Ghislain Deslongchamps ghislain/aunb.= ca <owner-chemistry,,ccl.net> wrote:

From: Ghislain Deslongchamps ghislain/aunb.ca <= ;owner-chemistry,,ccl.net>
Subject: CCL: VB2000 on MacOS
To: "Li, J= iabo " <jiaboli,,yahoo.com>
Date: Tuesday, December 14, 201= 0, 5:29 AM

Hi all,

Does anyone have instructions on how to compile VB2000 on MacOS X (10.= 6.x)? I tried with g77 but without success. Thanks.

Seasons Greetings!

Ghislain

--0-236253394-1292353724=:60276-- From owner-chemistry@ccl.net Tue Dec 14 15:18:00 2010 From: "Roy Jensen JensenRH]=[MacEwan.ca" To: CCL Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine... Message-Id: <-43384-101214120105-17237-0Etum3y5MAX41u1rXSmW1A(a)server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 14 Dec 2010 10:01:16 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [JensenRH]_[MacEwan.ca] Thank-you, very much appreciated! FYI: in G03W, there must be THREE LINES between the valence and ECP route card ...sigh... Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915 On Mon, 6 Dec 2010 22:17:01 +0300, you wrote: > >Sent to CCL by: [eurisco1(~)pochta.ru] >Dear Roy Jensen, > >Now the source of errors is clear. The correct route card (for ECP) is > >#P UB3PW91/GEN Pseudo=read opt >{blank line} >Title Card Required >{blank line} >0 1 >I 0.000000 0.000000 0.919904 >I 0.000000 0.000000 1.780096 >{blank line} >I 0 >S 6 1.00 > 2.449790E+03 4.190000E-04 > 3.598080E+02 2.240000E-03 > 1.440580E+ >{a lot of numbers} >D 1 1.00 > 1.191000E-01 1.0000000 >**** >! ELEMENTS REFERENCES >! --------- ---------- >! O: B. Metz and H. Stoll, private communication (KAP) >! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. >104, 22 (2000). >! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 >(2000). >! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. >Dolg, J. Chem. Phys., in press (2003). >! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. >Phys. 311, 227 (2005). >! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, >Energy-consistent relativistic pseudopotentials and correlation consistent >basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 >(2007). >! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the >spectroscopic and thermochemical properties of ClO, BrO, IO, and their >anions, Journal of Physical Chemistry A 110, 13877 (2006). >! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, >Energy-consistent pseudopotentials and correlation consistent basis sets for >the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009). >! >{blank line} >I 0 >I-ECP 4 28 >g-ul potential > 1 >2 1.00000000 0.00000000 >s-ul potential > 3 >{a lot of numbers} > > >I hope this example will help. > >Sincerely, >Ol Ga > > >-----???????? ?????????----- >> From: Roy Jensen JensenRH _ MacEwan.ca >Sent: Monday, December 06, 2010 8:10 PM >To: Ga, Ol >Subject: CCL:G: problem with aug-cc-pVxZ-PP basis sets for iodine... > > >Sent to CCL by: Roy Jensen [JensenRH_._MacEwan.ca] >In Gaussian 03, it is apparently not possible to use ECP basis sets >using the GEN keyword. I thus need to find an all-electron basis set >for iodine. I was surprised to discover that several basis sets very >poorly predict the I2 bond length, with an experimental bond length of >270 pm. > >(Basis sets from the EMSL Basis Set Exchange Library) >aug-cc-pVDZ-PP: r = 3.3428 Å >aug-cc-pVTZ-PP: FAILS WITH AN INTERESTING ERROR (see below) > >The input file is >*********************** >#P UB3PW91/GEN opt > >Optimized geometry of I2 at the UB3PW91/ level of theory. > >0 1 >I >I 1 R1 > >R1=2.7 > > >************************ > > >ERROR in aug-cc-pVTZ-PP: note the net bond length from the two >calculations. The first adds to about 2.7 Å -- very nice -- but the >second calculation, which puts the origin at the center of mass, >*incorrectly calculates the bond lengths!!* >************************** >(Enter /global/scratch/software/gaussian/g09/l202.exe) > Input orientation: >--------------------------------------------------------------------- >Center Atomic Atomic Coordinates (Angstroms) >Number Number Type X Y Z >--------------------------------------------------------------------- > 1 53 0 0.000000 0.000000 0.919904 > 2 53 0 0.000000 0.000000 1.780096 >--------------------------------------------------------------------- >Stoichiometry I2 >Framework group D*H[C*(I.I)] >Deg. of freedom 1 >Full point group D*H NOp 8 >Largest Abelian subgroup D2H NOp 8 >Largest concise Abelian subgroup C2 NOp 2 > Standard orientation: >--------------------------------------------------------------------- >Center Atomic Atomic Coordinates (Angstroms) >Number Number Type X Y Z >--------------------------------------------------------------------- > 1 53 0 0.000000 0.000000 0.430096 > 2 53 0 0.000000 0.000000 -0.430096 >--------------------------------------------------------------------- >Rotational constants (GHZ): 0.0000000 10.7645060 10.7645060 >Leave Link 202 at Sun Dec 5 10:09:11 2010, MaxMem= 33554432 cpu: >0.0 >************************** > >Anyone have any idea why the aug-cc-pVxZ-PP basis sets do so poorly? > >The 6-311G** basis set, also from EMSL, returns an accurate bond >length of 2.706 Å. > >Thanks, >Dr. Roy Jensen >(==========)-----------------------------------------¤ >Chemistry, Grant MacEwan University >Room 5-172J, 10700-104 Avenue >Edmonton, AB T5J 4S2 >780.633.3915http://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 Tue Dec 14 15:53:00 2010 From: "Jason Swails swails-#-qtp.ufl.edu" To: CCL Subject: CCL: VB2000 on MacOS Message-Id: <-43385-101214152955-6936-o0CEAy2tFhwOp781szC+gw-x-server.ccl.net> X-Original-From: Jason Swails Content-Type: multipart/alternative; boundary=0015175cdd90a68f71049764ae48 Date: Tue, 14 Dec 2010 15:29:49 -0500 MIME-Version: 1.0 Sent to CCL by: Jason Swails [swails]|[qtp.ufl.edu] --0015175cdd90a68f71049764ae48 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable May I suggest MacPorts for getting cooperating C and Fortran compilers (i.e= . that can link between each other via libgfortran.dylib). After you've installed MacPorts, you should have the "port" command available. Use the following commands: sudo port install gcc44 +gfortran sudo port install gcc_select sudo gcc_select mp-gcc44 You can use "gcc_select -l" to show which compilers you have installed. In the case of compiling code, gfortran is a valid Fortran77 compiler, so it can be used in the place of g77 (but it is more strict). Hope this helps, Jason On Tue, Dec 14, 2010 at 2:08 PM, Jiabo Li jiaboli * yahoo.com < owner-chemistry]=[ccl.net> wrote: > First, make sure you have both Fortran and C compiler installed on your > MacOS. VB2000 uses a small piece of C code for dynamic memory allocation. > There is also an option in the installation to use static memory and you > don't need the C code. Please contact me directly for your problem (send = me > the log file of your compilation). A user recently had similar issue on > MacOS and got a solution, and you can ask this user directly for help. > > Jiabo > > > --- On *Tue, 12/14/10, Ghislain Deslongchamps ghislain/aunb.ca > * wrote: > > > From: Ghislain Deslongchamps ghislain/aunb.ca > Subject: CCL: VB2000 on MacOS > To: "Li, Jiabo " > Date: Tuesday, December 14, 2010, 5:29 AM > > Hi all, > > Does anyone have instructions on how to compile VB2000 on MacOS X (10.6.x= )? > I tried with g77 but without success. Thanks. > > Seasons Greetings! > > Ghislain > > > > --=20 Jason M. Swails Quantum Theory Project, University of Florida Ph.D. Graduate Student 352-392-4032 --0015175cdd90a68f71049764ae48 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable May I suggest MacPorts for getting cooperating C and Fortran compilers (i.e= . that can link between each other via libgfortran.dylib).=A0 After you'= ;ve installed MacPorts, you should have the "port" command availa= ble.=A0 Use the following commands:

sudo port install gcc44 +gfortran
sudo port install gcc_select
su= do gcc_select mp-gcc44

You can use "gcc_select -l" to show= which compilers you have installed.=A0 In the case of compiling code, gfor= tran is a valid Fortran77 compiler, so it can be used in the place of g77 (= but it is more strict).

Hope this helps,
Jason

On Tue, Dec= 14, 2010 at 2:08 PM, Jiabo Li jiaboli * yahoo= .com <o= wner-chemistry]=[ccl.net> wrote:

--
Jason M. Swails
Qua= ntum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
--0015175cdd90a68f71049764ae48-- From owner-chemistry@ccl.net Tue Dec 14 16:40:00 2010 From: "Brian Salter-Duke b_duke.:.bigpond.net.au" To: CCL Subject: CCL:G: VB2000 on MacOS Message-Id: <-43386-101214162946-32210-bN8KhTcrkDmxcQivMBHkDw|,|server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Wed, 15 Dec 2010 08:26:49 +1100 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke[*]bigpond.net.au] On Tue, Dec 14, 2010 at 09:29:32AM -0400, Ghislain Deslongchamps ghislain/aunb.ca wrote: > Hi all, > Does anyone have instructions on how to compile VB2000 on MacOS X > (10.6.x)? I tried with g77 but without success. Thanks. Email me off list with the the details of what you tried and what resulted. Are you compiling the stand-alone VB2000 or VB2000 in GAMESS(US) or VB2000 in Gaussian. I have never used MacOS X, but we have been told it works. I might be able to get access to test what you tried. g77 is rather out of date, and we have not used it for a while, so the problem might be a general one. Can you use gfortran? Regards, Brian (VB2000 co-author). > Seasons Greetings! > > Ghislain -- VB2000 - for all valence bond calculations. http://www.vb2000.net Brian Salter-Duke (Brian Duke) b_duke[A]bigpond.net.au Hon Researcher Fellow Monash Institute of Pharmaceutical Sciences, Parkville Campus, Monash University, Victoria, VIC 3052, Australia From owner-chemistry@ccl.net Tue Dec 14 19:33:00 2010 From: "Elaine Meng meng[A]cgl.ucsf.edu" To: CCL Subject: CCL: Chimera 1.5 release Message-Id: <-43387-101214191142-19707-j4/kCW3ZZPy7I9aAJqu87w=server.ccl.net> X-Original-From: "Elaine Meng" Date: Tue, 14 Dec 2010 19:11:39 -0500 Sent to CCL by: "Elaine Meng" [meng(!)cgl.ucsf.edu] Hello everybody, A new production release of UCSF Chimera (version 1.5) is available: http://www.cgl.ucsf.edu/chimera/download.html Download is free for noncommercial use. Platforms: Windows, Mac, Linux 64-bit versions are now available for all three platforms. These are useful for large data sets (large density maps, trajectories, etc.) and recommended for machines with 4Gbytes or more of memory. New features in Chimera 1.5 include Ramachandran plots, a graphical interface to the Modeller program for homology modeling, metal ion coordination analysis, Segger tools for electron microscopy and tomography (Segment Map, Fit to Segments), and calculation of theoretical SAXS profiles. More details are given below, as well as in the release notes: http://www.cgl.ucsf.edu/chimera/docs/relnotes/1.5.html Graphics, Depiction: * several new lighting modes including ambient-only http://www.cgl.ucsf.edu/chimera/ImageGallery/entries/p53/p53ambient.html * smoother default sticks * improved transparent ribbons * ring and nucleotide display options in menu * improved 3D label offsets, more options for residue labels * 2D Labels tool allows drawing arrows in any orientation * Render by Attribute (shows B-factor, hydrophobicity, etc.) includes built-in color palettes * shape command can create ellipsoids and other new shapes Structure Analysis and Modeling: * Ramachandran plot function in Model Panel http://www.cgl.ucsf.edu/chimera/1.5/docs/ContributedSoftware/ramachandran/ramachandran.html * Metal Geometry tool for coordination analysis http://www.cgl.ucsf.edu/chimera/1.5/docs/ContributedSoftware/metalgeom/metalgeom.html * centroid calculation, display, use in measurements * Thermal Ellipsoids - more display options - reads anisotropic B-factors from CIF/mmCIF - saved in sessions * H-bond, clash/contact calculations can be restricted to two independently specified sets of atoms * trajectory clustering in MD Movie * Build Structure improvements, including Join Models section * interface to Modeller homology modeling program & web service http://www.cgl.ucsf.edu/chimera/1.5/docs/ContributedSoftware/multalignviewer/modeller.html * Segment Map and Fit to Segments (Segger EM tools) http://www.cgl.ucsf.edu/chimera/1.5/docs/ContributedSoftware/segger/segment.html * calculation of theoretical SAXS profiles http://www.cgl.ucsf.edu/chimera/1.5/docs/ContributedSoftware/saxs/saxs.html User Interface and I/O: * user-defined action aliases appear in Aliases menu * Color Actions dialog more convenient than repeated use of menu * PQR files read, including charge and radii assignments Sequence-related: * phylogenetic trees saved in sessions * sequence alignment headers can include symbols * HSSP files read * Match->Align reports structural similarity as SDM, Q-score Enjoy! On behalf of the Chimera team, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco From owner-chemistry@ccl.net Tue Dec 14 20:08:00 2010 From: "Vincent Leroux vincent.leroux%x%loria.fr" To: CCL Subject: CCL: Average Computational Chemistry Contract Research Fees Message-Id: <-43388-101214163654-6284-nhEyffwV37fMKFClgKhehw---server.ccl.net> X-Original-From: Vincent Leroux Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 14 Dec 2010 22:36:45 +0100 MIME-Version: 1.0 Sent to CCL by: Vincent Leroux [vincent.leroux%x%loria.fr] Tips from an academic who did not yet come to see if the pastures are greener on the other side of the fence (and feeling very uncertain about that, despite currently running out of grass) - for what it is worth You should go to the next big conference and picture yourself as a representative for some company to the stands - not here for signing something big right know, but to check the temperature before reporting to the heads. If you bring some example cases of "things we are considering right now", I guess the Chindian companies will easily give you the median prices as a first proposal. As this is all contract-based, I suppose that in many cases there is no such thing as daily rates - rather more or less stringent deadlines that will influence the price of the whole package. If there are some highly-demanding computations involved, this is another big factor... In any case, the amount of work you will do is nothing - this is all related to the cost of things done internally compared to what you ask for to get the job done... you have to be cheaper, but not too much, or you might not be taken seriously even with some solid references. In addition, you would also have the opportunity to discuss with your possible future clients - feel free to present yourself as an academic then, just curious about things are working on the dark side with all this externalization going on. You might be discouraged by how many possible future clients turn all of a sudden into possible future competitors ;-) In any case, you should have some kind of network in the industry already, or at least know some academics that went there and could provide you with more detailed information. You seem pretty courageous, as to plan turning into a contractor without much experience! Good luck. VL Le 14/12/10 17:16, A C Sykes adam.sykes^_^quanano.co.uk a écrit : > Sent to CCL by: "A C Sykes" [adam.sykes(_)quanano.co.uk] > I am looking into branching out into the contract research field. However, I am unsure of the average fees charged for such services, as I am from an academic research background. > > The various companies that offer this service do not publish their fee structures. I am sure quotes are given on a per contract basis, but there has to be a guiding hourly/daily rate which can be used for quoting. > > Thank you for your help. > > From owner-chemistry@ccl.net Tue Dec 14 20:43:00 2010 From: "Eliac Brown Eliacbrown*yahoo.com" To: CCL Subject: CCL: PDDG-MNDO Message-Id: <-43389-101214171759-7925-rFu2R4IyGHa40ZIPBNn9dw!^!server.ccl.net> X-Original-From: "Eliac Brown" Date: Tue, 14 Dec 2010 17:17:56 -0500 Sent to CCL by: "Eliac Brown" [Eliacbrown===yahoo.com] Dear All I want to use PDDG-MNDO semiempirical method in G09. According to the website, the new parameters were implemented, but I see only PDDG method, I found it uses PDDG-PM3 parameters. So, how can I use PDDG-MNDO? If it is not there, any body has the parameters file ready,please? Thanks Eliac

First, make sure you have both Fortran and C compiler installed on you= r MacOS. VB2000 uses a small piece of C code for dynamic memory allocation.= There is also an option in the installation to use static memory and you d= on't need the C code. Please contact me directly for your problem (send= me the log file of your compilation). A user recently had similar issue on= MacOS and got a solution, and you can ask this user directly for help.
=A0

Jiabo

--- On Tue, 12/14/10, Ghislain Deslongchamps ghislain/aunb.ca <owner-chemistry= =CCl.net> wrote:

From: Ghislain Deslongchamps ghislain/aunb.ca <owner-chemistry=CCl.n= et>
Subject: CCL: VB2000 on MacOS
To: "Li, Jiabo " <jiaboliyahoo.com>
Date= : Tuesday, December 14, 2010, 5:29 AM

Hi all,

Does anyone have instructions on how to compile VB2000 on MacOS X (10.= 6.x)? I tried with g77 but without success. Thanks.

Seasons Greetings!

Ghislain

<= /span>

<= /div>