From chemistry-request@www.ccl.net Wed Apr 14 03:43:15 1999 Received: from joker.chem.york.ac.uk (joker.chem.york.ac.uk [144.32.180.41]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA29227 Wed, 14 Apr 1999 03:43:14 -0400 (EDT) From: meike@joker.chem.york.ac.uk Received: (from meike@localhost) by joker.chem.york.ac.uk (AIX4.2/UCB 8.7/8.7) id IAA21540 for chemistry@www.ccl.net; Wed, 14 Apr 1999 08:40:32 +0200 (DFT) Date: Wed, 14 Apr 1999 08:40:32 +0200 (DFT) Message-Id: <199904140640.IAA21540@joker.chem.york.ac.uk> To: chemistry@www.ccl.net Subject: ccl:Cerius2 Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-MD5: 9E5IUxk1NuI4XafnKAhKOw== CCLers, I am using Cerius2 to run ADF calculations. I get quite nice pictures for the molecular orbitals. Now I am looking for a nice and easy way to paste these pictures in a word document. Any hints highly appreciated. Thanks, Meike Reinhold From chemistry-request@www.ccl.net Wed Apr 14 05:06:23 1999 Received: from uldns1.unil.ch (uldns1.unil.ch [130.223.8.20]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA29478 Wed, 14 Apr 1999 05:06:22 -0400 (EDT) Received: from pcbch3207h.unil.ch ([130.223.143.63] ident=aborel) by uldns1.unil.ch with esmtp (Exim 2.12 #1) id 10XLcj-0004hi-00; Wed, 14 Apr 1999 11:06:21 +0200 Message-ID: X-Mailer: XFMail 1.3 [p0] on Linux X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit MIME-Version: 1.0 In-Reply-To: <199904140640.IAA21540@joker.chem.york.ac.uk> Date: Wed, 14 Apr 1999 11:06:21 +0200 (MET DST) Organization: Universiy of Lausanne Sender: aborel@pcbch3207h.unil.ch From: Alain Borel To: meike@joker.chem.york.ac.uk Subject: RE: CCL:ccl:Cerius2 Cc: chemistry@www.ccl.net On 14-Apr-99 meike@joker.chem.york.ac.uk wrote: > CCLers, > > I am using Cerius2 to run ADF calculations. > I get quite nice pictures for the molecular orbitals. > Now I am looking for a nice and easy way to paste these pictures in > a word document. use any capture program to make a snapshot of the window, then use xv to adjust the borders of your picture and save to a format Word will understand (GIF, PCX, whatever). Hope this helps! ---------------------------------- E-Mail: Alain Borel Date: 14-Apr-99 Time: 11:04:36 From chemistry-request@www.ccl.net Wed Apr 14 07:21:03 1999 Received: from granite.sentex.net (granite.sentex.ca [199.212.134.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00056 Wed, 14 Apr 1999 07:21:02 -0400 (EDT) Received: from pppuser.uoguelph.ca (p33a.neon.sentex.ca [207.245.212.226]) by granite.sentex.net (8.8.8/8.6.9) with SMTP id HAA17599 for ; Wed, 14 Apr 1999 07:21:04 -0400 (EDT) Message-Id: <4.1.19990414071700.03bcac30@mail.sentex.net> X-Sender: mathtrek@mail.sentex.net X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Wed, 14 Apr 1999 07:17:11 -0400 To: chemistry@www.ccl.net From: "W. R. Smith" Subject: Re: CCL:curve fitting program Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" At 09:20 PM 4/13/99 -0500, you wrote: >Dear CCLer's > >Do anyone of you have suggestions regarding a good curve fitting >program(Windows/Mac). I have used Origin and think it is quite powerful, >but I would like to know what else is available. Any pointer to software >reviews (preferably web accessible) would be very valuable. SigmaPlot has curve-fitting capabilities in it. TableCurve2D and TableCurve3D (for 1 and 2 independent variables) are excellent for the purpose. You might find reviews using a web search. -- W. R. Smith, PhD, P. Eng., Senior Scientist, Mathtrek Systems -- 3-304 Stone Road West, Suite 165, Guelph, Ontario CANADA N1G 4W4 EMail: support@mathtrek.com Tel:519-763-1356,FAX:519-763-4525 --------------------- http://www.mathtrek.com --------------------- -Mathtrek Systems - Home of EQS4WIN Chemical Equilibrium Software - From chemistry-request@www.ccl.net Wed Apr 14 07:33:18 1999 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA00149 Wed, 14 Apr 1999 07:33:17 -0400 (EDT) Received: from allserv.rug.ac.be (allserv.rug.ac.be [157.193.40.42]) by mserv.rug.ac.be (8.9.0/8.9.0) with ESMTP id NAA15603 for ; Wed, 14 Apr 1999 13:33:17 +0200 (MET DST) Received: from rug.ac.be (inwphil.rug.ac.be [157.193.98.153]) by allserv.rug.ac.be (8.9.0/8.9.0) with ESMTP id NAA21936 for ; Wed, 14 Apr 1999 13:33:15 +0200 (MET DST) Message-ID: <37147D78.6F1C1561@rug.ac.be> Date: Wed, 14 Apr 1999 13:35:20 +0200 From: Philippe Lahorte X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: EPR - Anisotropic hyperfine coupling constants Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am studying both isotropic and anisotropic hyperfine coupling constants (hfcc's) of atoms in biologically relevant radicals in crystals. I have problems interpreting the eigenvectors of the anisotropic hfcc's calculated in the Gaussian98 program. More precisely I am wondering how the calculated eigenvectors (reported in the principal axis system) can be compared with the experimental eigenvectors which are normally reported in a orthogonal coordinate system that is often closely related to the experimental crystal symmetry (e.g. orthorhombic, monocline, ...). All suggestions, comments, advice will be warmly welcomed and summarized. Many thanks in advance, Philippe Lahorte ----- From chemistry-request@www.ccl.net Wed Apr 14 10:30:59 1999 Received: from darkwing.uoregon.edu (genghis@darkwing.uoregon.edu [128.223.142.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA19498 Wed, 14 Apr 1999 10:30:59 -0400 (EDT) Received: from localhost (genghis@localhost) by darkwing.uoregon.edu (8.9.3/8.9.3) with SMTP id HAA28893 for ; Wed, 14 Apr 1999 07:31:00 -0700 (PDT) Date: Wed, 14 Apr 1999 07:30:59 -0700 (PDT) From: "Dale A. Braden" To: cclpost Subject: AIM problem Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, A while ago I posted a request for help in calculating AIM charges/spin densities for an (open-shell) metallocene using G98. From the responses, I gather that AIM methods are still not up to treating ring systems yet. In addition to the AIM code in the Gaussian programs, the respondents to my posting made me aware of the AIMPAC package, freely available from http://www.chemistry.mcmaster.ca/aimpac/ There is also the MORPHY program (not free, I think, for the full version): http://www.ch.umist.ac.uk/morphy/ Morphy cannot yet handle open shell systems. AIMPAC can, and indeed the PROMEGA algorithm in the PROAIMV module was able to calculate atomic charges for my system. However, it seems that PROAIMV can only treat one atom at a time, and spin densities seem not to be available, even though unrestricted wave functions are recognized. Best wishes to all, Dale Dale Braden Department of Chemistry University of Oregon Eugene, OR 97403-1253 genghis@darkwing.uoregon.edu From chemistry-request@www.ccl.net Wed Apr 14 10:43:38 1999 Received: from chemistry.leeds.ac.uk (chmsun1.leeds.ac.uk [129.11.12.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA21601 Wed, 14 Apr 1999 10:43:35 -0400 (EDT) Received: from chmibm275 (chmibm275.leeds.ac.uk [129.11.13.175]) by chemistry.leeds.ac.uk (8.8.8/8.8.8) with SMTP id PAA06893 for ; Wed, 14 Apr 1999 15:43:33 +0100 (BST) Message-Id: <3.0.6.32.19990414154330.007a4ab0@129.11.12.1> X-Sender: wolfgang@129.11.12.1 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Wed, 14 Apr 1999 15:43:30 +0100 To: chemistry@www.ccl.net From: Wolfgang Roth Subject: Summary: G98 has problems with large CASSCF spaces! Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLers, about three weeks ago, I posted the following message to this list: :I'm trying to proof the the statement from the subject line because I :observe a strange behavior of the CASSCF algorithm in Gaussian 98 (Rev. :A.4) as reported below: :In brief, if you are going to large(r) active spaces of 10 or 12 electrons :and more than (approx.) 4000 configuration state functions (CSFs) the :energy of the optimized wavefunction is substancially higher (by several :hartree) than for the smaller CAS spaces. My geometry optimizations under :these conditions always failed after a few step due to convergence problems :of the MCSCF wavefunction. :As an example, I calculated the single point energy of the molecule 2-H :benzotriazole (6 C-, 3 N- and 5 H-atoms) with different active spaces. This :molecule has 10 pi-electrons which should be spread over 9 pi-orbitals such :that the maximum CASSCF space would be designated as (10, 9). :CASSCF( 8, 8,nroot=1) [1764 CSFs, no special selection of orbitals except :for pi] yields : ITN= 17 MaxIt= 64 E= -393.5116726512 DE=-7.88D-09 Acc= 1.00D-08 Lan= 3 :CASSCF(10, 8,nroot=1) [1176 CSFs] yields : ITN= 27 MaxIt= 64 E= -393.4877127352 DE=-9.63D-09 Acc= 1.00D-08 Lan= 3 :CASSCF( 8, 9,nroot=1) [8001 CSFs} yields : ITN= 38 MaxIt= 64 E= -384.7333360567 DE=-9.20D-09 Acc= 1.00D-08 Lan= 1 :CASSCF(10, 9,nroot=1) [8001 CSFs} yields : ITN= 18 MaxIt= 64 E= -379.8942586656 DE=-4.18D-09 Acc= 1.00D-08 Lan= 1 :The HF energy at the same geometry is : SCF Done: E(RHF) = -393.396661489 A.U. after 16 cycles :As you can see, the two calculations with the (announced) 8001 CSFs are :about 9 and 14 hartree higher in energy than the HF claculation. THIS :cannot be due to a wrong selection of orbitals. :Did anyone else discovered the same observations using Gaussian 98 or may :it be traced backed to a problem of our computer (SGI Origin2000 with Irix :6.4 /6.5)? I got the follwing answers: 1) From Christopher J. Cramer: > I have always found G9x to be inferior to Molcas (best) or GAMESS (very > good) for active space sizes beyond about 4x4 -- direct comparisons show > G9x to converge to higher energy solutions with alarming regularity. > > This could certainly be the fault of the users (me and my group), but we > are reasonably expert with MCSCF calculations -- perhaps the necessary G9x > keywords are simply obscure. I note that here at the Anaheim ACS meeting, > Gaussian is giving a workshop on using their MCSCF package, suggesting it > isn't such a user-friendly component (what MCSCF program is, after all). 2) From E. Tajkhorshid: > I had the same experience with regard to the SCF convergence when I use > active spaces larger than (8,8). This is not a problem with G98 in my > case and I found the same problem also for CASSCF calculations in G94. > I've not had problems with energy values, yet. As you mentioned, the > active space is selected carefully and cannot be the problem. If you get > any answer please let me know or summarize them on CCL. 3) Therefore, Artem Masunov seems to be right when he suggests: > Try GAMESS. 1997 version worked much better for CAS then Gaussian94. > The 1998 version is supposed to use much less of the disk space, > but it crushes on my jobs. Perhaps, you are luckier then me. Unfortunately, I am also interested in calculated vibrational frequencies and as far as I know, Gaussian 92, 94, 98 is the only program which is (?) able to calculate them. 4) The most helpful answer was given by Dr. Paolo Celani after he had run a set of my input files: > I successfully ran your cas(10,9) at sto-3g level. I didn't run all other cases > that you reported in your message. > The problem seems to be in the gaussian parser that transforms a keyword into > a set of options. Some of the options were missing or possibly they were > conflictual (4/46=1,5/39=000001 must be present if you want to use 'on fly' > matrix elements). > You might want to check this in your output and compare with the output > of the test job I appended at the end of this message (in the testjob I > explicitly set the options). > Read the head of links l405.F and l510.F for more infos. > I think it should be possible to use normal CSFs for this job but frankly I > don't know how. > Since g98 seems to behave differently from the development version > I used about 2 years ago, I suggest you to wait for an "official" statement > from GAUSSIAN before to post anything to CCL. The route he suggested is # casscf(10,9,nofulldiag) # iop(5/6=8) # iop(4/46=1,5/39=000001) # iop(5/16=1) and solved my problem for the energy and the geometry optimization. But I could not get the frequency calculation to work even with some of the keywords given in the head of l510.F. I tried a lot of options from the information given there but everything failed. Unfortunately there hasn't been any answer from Gaussian Inc. Wolfgang Roth ==W=o=l=f=g=a=n=g==R=o=t=h===========================W=R== University of Leeds School of Chemistry Leeds LS2 9JT UK ===== http://www-public.rz.uni-duesseldorf.de/~rothw ===== From chemistry-request@www.ccl.net Tue Apr 13 07:36:05 1999 Date: Tue, 13 Apr 1999 13:34:45 +0200 (MESZ) From: Guenter Kaeb To: chemistry@www.ccl.net Subject: Flexible MD code wanted Dear CCLers, I would be very glad if somebody could point me to freely available MD code (Fortran 90 or C) which is flexible enough to treat general interaction potentials between molecular degrees of freedom. General properties should in principle comprise the following features: Our specific aim is to simulate by molecular dynamics (completely classical in the initial stage) the vibrational cooling process of a small linear triatomic in an atomic (rare gas) solvent. The complete nuclear potential energy surface for the triatomic (CO2) known from high-resolution vibrational spectroscopy is of high accuracy involving polynomial expansion terms up to the sixth order and should ideally be fully included. Of special importance are the off-diagonal terms in the Hamiltonian which lead to energy exchange between vibrational modes. Such coupling terms are, however, rarely included in general purpose MD programs suited to treat large (bio-)molecules and complex solvents for which detailed information on molecular interaction terms going beyond harmonic or Morse potentials is seldom available or not needed to describe structures and processes of interest. What we are looking for is MD code, which is suited to address smaller molecules in simpler solvents, but with higher accuracy. As stated above, intramolecular potentials should go beyond non-interacting localized bonding terms. Also, van der Waals pairwise interaction potentials for solvent sites should be able to involve more parameters than e.g. the well-known Lennard-Jones potential. In the most general case, the forces may be derived numerically from the potentials specified as input. It would be nice, however, to evaluate forces analytically were possible, which is quite easy for polynomial expansions mentioned above, and more accurate of course. Knowing that the complete list of properties is probably not realized by any existing AND freely available MD package without the need for additional programming and modification for our own purposes, I would be glad to receive information on any modularly designed package or bunch of routines which would allow for more or less "straightforward" adaptation without having to program from scratch basic standard MD ingredients such as periodic boundaries (cubic will be sufficient) or ensemble realizations (NVE, NpT, ...) etc. Finally, I am looking forward to hearing from you! Kind regards, Guenter Kaeb ============================================================================== = = = 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@www.ccl.net Tue Apr 13 17:17:30 1999 From: d3e102@emsl.pnl.gov Date: Tue, 13 Apr 1999 14:16:53 -0700 Subject: Benchmarks To: chemistry@www.ccl.net Over the past couple of days there has been a discussion about Jaguar, from Schrodinger, Inc. Bill Glauser has called for comparisons with other codes, a call which I would second. In the past, PNNL has supported a benchmark activity, which led to a report that was made available over the web. Unfortunately, constructing such a meaningful benchmark is a considerable amount of work and not everyone is as happy as Schrodinger, Inc. to have their software compared with the competition. In my experience, each of the major electronic structure packages has it's strengths and weaknesses. In part, that's why it's a nontrivial exercise to run a useful set of benchmarks. It's much easier to simply take any set of calculations that are handy and quickly run them. Such results are only one step removed from purely anecdotal reports of how much faster code A is than code B. Until purchasers of these packages support (demand?) the sorts of head-to-head comparisons that you might find in a Consumer's Report article on family sedans, people will have to be content with information that is far from complete. Dave -- David Feller | Mail Stop K1-96 Environmental Molecular Sciences Laboratory | Box 999 Battelle Pacific Northwest National Lab | Richland, WA 99352 | e-mail:d3e102@emsl.pnl.gov | Fax: (509)-375-6631 From chemistry-request@www.ccl.net Tue Apr 13 20:25:26 1999 Date: Tue, 13 Apr 1999 17:22:05 -0700 From: pgrootenhuis@combichem.com (Peter Grootenhuis) To: chemistry@www.ccl.net Subject: Database Orally Available Compounds Can anybody point me to databases or lists or websites with data on oral bioavailability of compounds ? Also intestinal absorption, metabolic stability or toxicity data would be of interest. Since many scientists in the drug design area will be interested I will summarize the answers and post to The List. Thanks very much Dr. Peter D.J. Grootenhuis - Director Molecular Design CombiChem, Inc. - 9050 Camino Santa Fe - San Diego CA 92121 Tel: +1(619)530-0484 ext 168, Fax: +1(619)530-9998 pgrootenhuis@combichem.com - http://www.combichem.com From chemistry-request@www.ccl.net Wed Apr 14 17:38:43 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA16383 Wed, 14 Apr 1999 17:38:43 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id RAA11964 for chemistry@www.ccl.net; Wed, 14 Apr 1999 17:38:43 -0400 (EDT) Date: Wed, 14 Apr 1999 17:38:43 -0400 (EDT) From: "E. Lewars" Message-Id: <199904142138.RAA11964@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: VISUALIZATION 1999 April 14 Hello, Visualization--using computer graphics to present information as pictures-- has become very important in science--in physics, aerodynamics, meteorology, and of course computational chemistry. Has anyone a reference to an article dealing with the importance of computer visualization (in science in general or in chemistry inparticular)? Thanks E. Lewars ========================== From chemistry-request@www.ccl.net Wed Apr 14 17:39:56 1999 Received: from alchemy.chem.utoronto.ca (alchemy.chem.utoronto.ca [142.150.224.224]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA16411 Wed, 14 Apr 1999 17:39:56 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.9.3/8.9.3) id RAA11990 for chemistry@www.ccl.net; Wed, 14 Apr 1999 17:39:55 -0400 (EDT) Date: Wed, 14 Apr 1999 17:39:55 -0400 (EDT) From: "E. Lewars" Message-Id: <199904142139.RAA11990@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: PROCEDURE FOR FREQS AND DIPOLE 1999 April 14 Hello, Has anyone refs to a recent paper explaining the algorithm (not how to write actual code, but the principles) behind how modern programs calculate: dipole moment frequencies--intensities and wavenumbers ? Thanks E. Lewars ========================== From chemistry-request@www.ccl.net Wed Apr 14 23:29:30 1999 Received: from paracelsus.fdm.uni-freiburg.de (paracelsus.fdm.uni-freiburg.de [132.230.97.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA18820 Wed, 14 Apr 1999 23:29:29 -0400 (EDT) Received: (from hubi@localhost) by paracelsus.fdm.uni-freiburg.de (SMI-8.6/8.6.9) id FAA15378; Thu, 15 Apr 1999 05:29:29 +0200 Date: Thu, 15 Apr 1999 05:29:29 +0200 (MET DST) From: "W. Huber" To: chemistry@www.ccl.net cc: balbes@inlink.com Subject: Summary - molecular symmetry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to Mark Zottola, David Turner and Christian Lemmen for their replies. I had asked for information on 3d flexible molecular similarity methods, and in the following are the replies I got. Best regards W. Huber ------------------------------------------------------------ Dear Dr. Huber, I believe two pieces of software may be of interest to you. The first is Catalyst by Molecular Simulations. This does require you to define regions of interest (pharmacophores such as hydrogen bond donors/acceptors, regions of "grease" aliphatic aromatic regions, etc.) on the "drug-like" molecule. But it does an extremely good job of defining conformational space occupied pharmacophores and searching as well. I am sure MSI can give you a better blurb about Catalyst's capabilities, but from my experience, it does do a very good job in 3D searching of databases. The second piece of software I would recommend would be the MedChem software by Daylight Che Information Systems. This does not have the 3D searching characteristics, but it can search 2D (flat databases) for molecules which are similar for any given molecule or collection of pharmacophores. The tool kit which comes with this software was excellent for creating the search tools (fragments connected according to certain rules), etc. I used both of these extensively while interning at Glaxo. Both these programs proved to be extremely useful in combinatorial design/analysis. In fact, one can envision using Catalyst to screen the DB search results from MedChem to energetically evaluate the cost of achieving a conformation (or set thereof) which maximizes the similarity to the 3D pharmacophore you are searching on. I hope this helps. Regards, Mark A. Zottola Alabama Research and Education Network 119 Rust Research Center Nichols Research Corporation University of Alabama-Birmingham VOICE: (205) 934-3893 Birmingham, AL 35294 EMAIL: asnmaz01@csimail.asc.edu ------------------------------------------------------------ Hi There is the field-based similarity searcher (FBSS) developed in our Group. It compares molecules on the basis of steric, electrostatic hydrophobic fields and uses a GA to optimise molecule overlays with similarity as the fitness function. Gaussian approximations to the various distance-dependencies are used to speed-up the process. Conformational flexibility is permitted of either or both the target and database compounds being searched. See: Thorner, D.A., Wild, D.J., Willett, P. & Wright, P.M. (1996)? Similarity searching in files of three-dimensional chemical structures: flexible field-based searching of molecular electrostatic potentials? Journal of Chemical Information and Computer Sciences, 36, 900-908 Wild, D.J. & Willett, P. (1996)? Similarity searching in files of 3-dimensional chemical structures - alignment of molecular electrostatic potential fields with a genetic algorithm? Journal of Chemical Information and Computer Sciences, 36, 159-167? Regards David Turner Dr David Turner Dept of Information Studies, Sheffield University Sheffield, S10 2TN Tel. 0114 2 222 650 E-mail: D.Turner@sheffield.ac.uk ------------------------------------------------------------ Lieber Herr Huber! Ich sah ihre Anfrage bez"uglich alignment-tools in der CCL. Da ich als Entwickler von FlexS sicher nicht Vorurteilsfrei sprech m"ochte ich Sie lediglich auf die Zentrale Publikation zu FlexS hinweisen, die sicherlich einen Gro\3teil ihrer Fragen abdeckt. @ARTICLE{LemmenLK98, author = {C. Lemmen and T. Lengauer and G. Klebe}, title = {{\sc FlexS}: A Method for Fast Flexible Ligand Superposition}, journal = Journal of Medicinal Chemistry, volume = {41}, Xnumber = {23}, year = {1998}, pages = {4502--4520}, } Herzlichst, -Christian Lemmen