From chemistry-request@server.ccl.net Sun Feb 10 22:58:19 2002 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1B3wJc02951 for ; Sun, 10 Feb 2002 22:58:19 -0500 Received: from MAIL13.student.main.ntu.edu.sg (mail13.ntu.edu.sg [155.69.5.164]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id WAA01052 for ; Sun, 10 Feb 2002 22:58:16 -0500 (EST) Received: from EXCHANGE03.staff.main.ntu.edu.sg ([155.69.5.203]) by MAIL13.student.main.ntu.edu.sg with Microsoft SMTPSVC(5.0.2195.2966); Mon, 11 Feb 2002 11:10:28 +0800 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: ICONIP'02-SEAL'02-FSKD'02 Call For Papers X-MimeOLE: Produced By Microsoft Exchange V6.0.5762.3 Date: Mon, 11 Feb 2002 11:09:07 +0800 Message-ID: <5D138E82835F8143AC52E4899FAEFE386D19E2@EXCHANGE03.staff.main.ntu.edu.sg> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: ICONIP'02-SEAL'02-FSKD'02 Call For Papers Thread-Index: AcGyqfCbTSWqk2SGR72H1HWT07uZcA== From: "ICONIP'02-SEAL'02-FSKD'02" Bcc: X-OriginalArrivalTime: 11 Feb 2002 03:10:28.0515 (UTC) FILETIME=[A8413F30:01C1B2A9] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1B3wJc02952 [We apologize should you receive multiple copies of this CFP.] ---------------------------------------------------------------------- 9th International Conference on Neural Information Processing (ICONIP'02) 4th Asia-Pacific Conference on Simulated Evolution And Learning (SEAL'02) International Conference on Fuzzy Systems and Knowledge Discovery (FSKD'02) ---------------------------------------------------------------------- November 18 - 22, 2002, Orchid Country Club, Singapore http://www.ntu.edu.sg/home/nef Organized by: School of Electrical and Electronic Engineering Nanyang Technological University, Singapore Sponsored by: Asia-Pacific Neural Network Assembly SEAL & FSKD Steering Committees Lee Foundation In Co-Operation with: IEEE Neural Network Council International Neural Network Society European Neural Network Society SPIE ---------------------------------- CALL FOR PAPERS, SPONSORSHIPS, AND SPECIAL SESSION PROPOSALS ---------------------------------- ICONIP'02, SEAL'02, and FSKD'02 will be jointly held in Orchid Country Club, Singapore from November 18 to 22, 2002. The conferences will not only feature the most up-to-date research results in neural information processing, evolutionary computation, fuzzy systems, and knowledge discovery, but also promote cross-fertilization over these exciting and yet closely-related areas. Registration to any one of the conferences will entitle a participant to the technical sessions and the proceedings of all three conferences, as well as the conference banquet, buffet lunches, and tours to two of the major attractions in Singapore, i.e., Night Safari and Sentosa Resort Island. Many well- known researchers will present keynote speeches, panel discussions, invited lectures, and tutorials. About Singapore --------------- Located at one of the most important crossroads of the world, Singapore is truly a place where East and West come together. Here you will find Chinese, Indian, and Malay communities living together, their long established cultures forming a unique backdrop to a clean and modern garden city. English is spoken everywhere and is the common business language of all. Few places on earth promise such a delight for the palate, with gourmet cuisine from over 30 countries. Exotic resorts in neighboring countries are only a short bus/ferry ride away. Orchid Country Club (OCC) ------------------------- The venue for this year's conferences is at one of Singapore's premier country club, a 25-minute bus ride from the city. Away from the hustle and bustle of downtown Singapore, the tranquil setting of the resort is ideal for serious technical discussions with an accommodating space and ambience for relaxation. Not to miss out on the splendor of downtown Singapore, the organizer has also secured good quality and affordable accommodation in the heart of the city with pre-arranged transport to/from the OCC. For golf enthusiasts, OCC is equipped with the largest computerized driving range in South East Asia and boasts of a 27-hole golf course with facilities for night golfing, ideal for relaxation after each day of technical discussions. Visit the OCC website at http://www.orchidclub.com Night Safari and Sentosa Resort Island -------------------------------------- It is said that a visit to Singapore is not complete without making a trip to two of the Republic's famous attractions. The only one of its kind in the world, the Night Safari provides a setting for visitors to experience what it is like to observe animals in their nocturnal habitat. The island of Sentosa offers some unique attractions and a visit there will also provide a glimpse and imagery of Singapore's past and present. Visits to these two attractions will be included as recreation for the joint conference. (Websites: http://www.zoo.com.sg/safari/, http://www.sentosa.com.sg) Submission of Papers -------------------- Authors are invited to submit electronic files (postscript, pdf or Word format) through the conference home page. Papers should be double-column and use 10 pt Times Roman or similar fonts. The final version of a paper should not exceed 5 pages in length. A selected number of accepted papers will be expanded and revised for possible inclusion in edited books and peer-reviewed journals, such as "Soft Computing" and "Knowledge and Information Systems: An International Journal" by Springer-Verlag. Special Sessions ---------------- The conferences will feature special sessions on specialized topics to encourage in-depth discussions. To propose a special session, email the session title, name of the conference under which the special session will be oragnized, contact information of the organizer(s), and a short description on the theme and topics covered by the session to Xin Yao, Special Sessions Chair (x.yao@cs.bham.ac.uk), with a copy to Lipo Wang, General Chair (Cc: elpwang@ntu.edu.sg). Sponsorship ----------- The conferences will offer product vendors a sponsorship package and/or an opportunity to interact with conference participants. Product demonstration and exhibition can also be arranged. For more information, please visit the conference website or contact Tong Seng Quah, Sponsorship/Exhibition Chair (itsquah@ntu.edu.sg), with a copy to Lipo Wang, General Chair (Cc: elpwang@ntu.edu.sg). Keynote Speakers ---------------- Shun-ichi Amari, RIKEN Brain Science Institute, Japan David Fogel, Natural Selection, Inc., USA Mitsuo Kawato, ATR, Japan Xin Yao, The University of Birmingham, UK Lotfi A. Zadeh, University of California, USA Important Dates --------------- Paper/Summary Deadline : April 30, 2002 Notification of Acceptance : July 15, 2002 Final Paper/ Registration : August 15, 2002 Registration Fee ---------------- The registration fee for regular participants before August 15, 2002 is S$680 (approximately US$370 as at February 6, 2002), which includes the proceedings, lunches, banquet, and tours. Honorary Conference Chairs -------------------------- Shun-ichi Amari, Japan Hans-Paul Schwefel, Germany Lotfi A. Zadeh, USA International Advisory Board ---------------------------- Sung-Yang Bang, Korea Meng Hwa Er, Singapore David B. Fogel, USA Toshio Fukuda, Japan A. Galushkin, Russia Tom Gedeon, Australia Zhenya He, China Mo Jamshidi, USA Nikola Kasabov, New Zealand Sun-Yuan Kung, USA Tong Heng Lee, Singapore Erkki Oja, Finland Nikhil R. Pal, India Enrique H. Ruspini,USA Harcharan Singh, Singapore Ah Chung Tsoi, Australia Shiro Usui, Toyohashi, Japan Lei Xu, China Benjamin W. Wah, USA Donald C. Wunsch II, USA Xindong Wu, USA Youshou Wu, China Yixin Zhong, China Jacek M. Zurada, USA Advisor ------- Alex C. Kot, Singapore General Chair ------------- Lipo Wang, Singapore Program Co-Chairs ----------------- ICONIP'02: Kunihiko Fukushima, Japan Soo-Young Lee, Korea Jagath C. Rajapakse, Singapore SEAL'02: Takeshi Furuhashi, Japan Jong-Hwan Kim, Korea Kay Chen Tan, Singapore FSKD'02: Saman Halgamuge, Australia Special Sessions: Xin Yao, UK Finance Chair ------------- Charoensak Charayaphan, Singapore Local Arrangement Chair ----------------------- Meng Hiot Lim, Singapore Proceedings Chair ----------------- Farook Sattar, Singapore Publicity Chair --------------- Chunru Wan, Singapore Sponsorship/Exhibition Chair ---------------------------- Tong Seng Quah, Singapore Tutorial Chair -------------- P. N. Suganthan, Singapore For More Information -------------------- Please visit the conference home page or contact: Lipo Wang, ICONIP'02-SEAL'02-FSKD'02 General Chair School of Electrical and Electronic Engineering Nanyang Technological University Block S2, 50 Nanyang Avenue, Singapore 639798 Email: elpwang@ntu.edu.sg Phone: +65 790 6372 Conference Secretariat ---------------------- ICONIP'02-SEAL'02-FSKD'02 Secretariat Conference Management Center/CCE, NTU Administration Annex Building #04-06 42 Nanyang Avenue, Singapore 639815 Email: nef@ntu.edu.sg Fax: +65 793 0997 From chemistry-request@server.ccl.net Mon Feb 11 02:59:44 2002 Received: from jason01.u.washington.edu ([140.142.8.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1B7xic06331 for ; Mon, 11 Feb 2002 02:59:44 -0500 Received: from dante28.u.washington.edu (dante28.u.washington.edu [140.142.15.83]) by jason01.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g1B7xONs028730 for ; Sun, 10 Feb 2002 23:59:24 -0800 Received: from localhost (jzheng73@localhost) by dante28.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g1B7xNjB057282 for ; Sun, 10 Feb 2002 23:59:23 -0800 Date: Sun, 10 Feb 2002 23:59:23 -0800 (PST) From: "J. Zheng" To: chemistry@ccl.net Subject: charmm force derivation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLer: Do you know where I can find the force derivation of Bond, Angle, Torsion, and Improper based on CHARMM equation? It is really pain to derive this equation by myself. I think it woule be better to share this equations with those who codes program on molecular modeling. I will appreciate your helping. Good day. Jie ----------------------------------------------- | JIE ZHENG | | Department of Chemical Engineering | | University of Washington | | Seattle, WA 98105, USA | ----------------------------------------------- | Tel: (206) 616-6510 (o) | | Email: jzheng73@u.washington.edu | | Webpg: students.washington.edu/jzheng73 | ----------------------------------------------- From chemistry-request@server.ccl.net Mon Feb 11 02:34:05 2002 Received: from maila.telia.com ([194.22.194.231]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1B7Y4c06090 for ; Mon, 11 Feb 2002 02:34:04 -0500 Received: from d1o916.telia.com (d1o916.telia.com [213.65.164.241]) by maila.telia.com (8.11.6/8.11.6) with ESMTP id g1B7XkV16555 for ; Mon, 11 Feb 2002 08:33:46 +0100 (CET) Received: from [192.168.0.100] (h194n2fls32o916.telia.com [213.67.37.194]) by d1o916.telia.com (8.10.2/8.10.1) with ESMTP id g1B7Xki09008 for ; Mon, 11 Feb 2002 08:33:46 +0100 (CET) Mime-Version: 1.0 X-Sender: u42123287@m1.421.telia.com Message-Id: Date: Mon, 11 Feb 2002 08:34:32 +0100 To: CHEMISTRY@ccl.net From: Per-Ola Norrby Subject: Summary: High level for TMs Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g1B7Y5c06093 Dear CCLers, I've now had some responses to my question about high level calculations on transition metals. Not unexpectedly, if you need accuracy, you pay for it... Several answers led to further corresponendence, but I'm only summarizing the original answers here. Many thanks to: Frank Jensen N.O.J. Malcolm Stefan Grimme Markus Reiher Max C. Holthausen Luigi Cavallo To summarize, we still have no good alternative to DFT for medium size systems (>10 atoms), and it cannot be a priori trusted for all transition metals. Most responders agree that we can still trust DFT for geometries, and then use better methods for single point energies. There is some verification for this statement; for example, I've seen a chapter by Diedenhofen, Wagener, and Frenking in "Computational Organometallic Chemistry" (Ed: Tom Cundari). However, I'd want to see more before I believe it's valid for all TMs. Thanks also to Max C. Holthausen for a book reference (see below); comparing to good experimental gas phase data is still the best way to validate our methods... For near degenerate systems, CC or similar alternatives is not the answer, especially not with small bases. In my own case, I'll try to go the way of CASSCF and CASPT2 (thanks to Björn Roos for getting me started on this), but it is not the final answer. I'm still looking for a method that can give me trustworthy relative energies of different spin states for complexes with 10-20 atoms (a full coordination shell around a TM), preferably in solvent. Tweaking the DFT for each system might be the answer, but I still need accurate data for coordinatively saturated TMs to apply this method. Maybe Max is right, that you can do this for coordinatively unsaturated systems and then use the modified DFT for larger complexes? I'll try. Thanks to all who responded, Per-Ola ------------Original message------------------------------------- I'd like to get some opinions on high level calculations on first row transition metal complexes, in particular for complexes with near-degenerate states. Furthermore, I'm interested in complexes used for homogeneous catalysis, so even very smal models frequently have 10-20 heavy atoms and as many hydrogens in addition to the metal. I've used various types of DFT, both pure and hybrid, for these types of systems for several years now. However, I've seen several indications recently that the relative energies of different spin surfaces can be wrong by up to 100 kJ/mol. This is, of course, unacceptable. I very much like the pragmatic fix proposed by Reiher et al, Theor. Chem. Acc. 107 (2001) 48-55, where they reparameterize the amount of exact exchange in B3LYP for organometallic complexes. However, having been burned once, I don't want to assume that one fixed parameterization is going to be valid for all first row transition metals. Thus, to apply this approach I need very good reference data for some experimentally inaccessible complexes. I'll have to obtain them computationally, but what level to use? Alternatively, I may not go for the modified DFT, but then I still need a theoretical level I can access, which will give me good relative energies (and the geometries, but maybe DFT can do this..?). So, what level can we trust for this? CCSD(T) has been proposed, but it's expensive, and we all know that it requires a large basis set, certainly much better than the double-zeta valence that is often used. And it is still only a perturbation method, so if the underlying HF is way off, no amount of perturbation will fix it. However, I'd like to try it out if I can find a program that is reasonably efficient. I've heard rumors of linear scaling CCSD(T) or equivalent methods, does anyone know of an available implementation that will allow a calculation with ca 500 basis functions? How about MC methods? I'm trying out CASPT2, but what else is there? BTW, don't suggest any MP-method (MP2, LMP2,...). I've tried them for a couple of test cases, and the errors are much larger than with DFT. As a side issue, any suggestions of what type of experimental data to compare to? There are a couple of cases where population distributions among near-degenerate states can be measured, but this is not general enough, I also want to be able to predict cases where the energy difference is large. All the best Per-Ola ----------Response from Frank Jensen--------------------------- Per-Ola, DALTON er maaske en mulighed for CC-beregninger. Den kan koere integral-direkte beregninger, bl.a. paa linux maskiner. Det er gratis, check ICC-hjemmesiden for en www-adresse. Frank ----------Response from N.O.J. Malcolm------------------------- per-ola, you might want to try something along the lines of an experiment we tried (simply for first row TM excitation energies), very quick and dirty. see: "A simple scaling for combining multiconfigurational wavefunctions with density functionals" Malcolm NOJ, McDouall JJW CHEMICAL PHYSICS LETTERS 282 (2): 121-127 JAN 9 1998 noj ----------Response from Stefan Grimme-------------------------- Dear Per-Ola, we have developed a simplified MR-MP2 scheme without CASSCF step running in parallel on a cheap linux PC-cluster. We are just testing energetics of simple TM compounds. If you are interested I can provide you with some numbers (we just started and are not so far yet). In principle our implementation works for 500-800 basis functions. Stefan Grimme ---(I asked for a reference on this, and got it, thank's Stefan)--- S. Grimme und M. Waletzke, Multi-reference M¯ller-Plesset theory: computational strategies for large molecules, Phys. Chem. Chem. Phys., 2, (2000), 2075-2081. (its also available via our homepage) However, this paper mainly deals with excited states and also the parallel stuff is not described there. ----------Response from Markus Reiher-------------------------- Dear Per-Ola, after I read your email postet at CHEMISTRY@ccl.net I thought it might be useful to write you the latest experiences with our reparametrized B3LYP functional. My diploma student worked out how B3LYP* performs for the G2 test set and for transition metal complexes of the first period. It turned out that B3LYP* is as good as B3LYP for the thermochemistry of the G2 test test. Furthermore, the effects we found are transferable to other transition metals. But there are some pathological cases, for which the deficiencies which we detected are most prominent, which means, that one must be very careful with DFT calculations. These difficult cases are compounds with Mn, Fe, Co, Ni in weak ligand fields. We prepared a second paper on this which is submitted to JCP. However, if states of different multiplicity are really close, DFT will certainly not get things right. Therefore, we are after these cases with multireference MP2 methods which are capable of any electronic situation (CCSD(T) is too unreliable as you often have multi-determinant ground states for transition metal complexes). Experimental data is hard to obtain and I believe that highly accurate ab initio calculations done for a representative of those molecules which shall be studied by DFT is the best way to calibrate DFT. Best regards Markus ----------Response from Max C. Holthausen---------------------- Dear Per-Ola, you'll find an an excellent compilation of gas-phase ion data for small TM systems in the book "Organometallic Ion Chemistry" edited by Ben Freiser (Kluwer 1996) p284 ff. My two cent: The best you can probably do for this type of species is full valence CAS-based MRCI (ACPF,AQCC). CASPT2 fails miserably in many instances, and this is not only due to those 'intruder states' - perturbation theory it is after all! MRCI has to be done with substantially expanded basis sets in order to hope to predict meaningful numbers (cc-pVT/QZ on first row elements, for the 3d metals Bauschlicher's or Pou-Amerigo's ANOs including the full set of polarization functions - see the EMSL Web site, the latter is referred to as ROOS augmented triple zeta ANO). For late 3d metals you would often need to include 4p orbitals in the active space next to 3d and 4s and the valence space of the organic moiety. If you can keep the active space consistent (i.e. empty 4s is not flipping out and 4d is flipping into the active space or something painstaking like that) you would need to start with a small basis and active space and improving both up to the point where the observable of interest (binding energy, say) converges. If you do not show this convergence, your post-HF result is no better than any B3LYP/TZ2P calculation! You would need to check all potentially meaningful spin states (e.g. Fe(H2O)+ in quartet and sextet multiplicity). For Cu you need to include relativistic effects - one can hope it's sufficiently done including darwin and mass velocity terms only. Geometries can probably done at B3LYP/TZP (ECP), also BP/TZP (ECP) seems to work fine (the latter not for energies!) - but this is an issue for benchmarking, too. Definitely, studies like those of Bauschlicher (and Siegbahn for 4d species) some years back, but with larger basis sets and large reference expansions for MRCI, would be very important to provide a solid database for checking experimental data and to fit functionals. But this is hard work for more than one brave theorist. What you're up to is something that interests me for quite a while now. I do think that parametrizing DFT on small, coordinatively unsaturated TM complexes can be very successful, but most certainly not simply by modifying the exact exchange admixture in Gaussian's B3LYP, as has been done by Hess's group. E.g., some years ago I have modified that parameter to about 35% in order to better describe the whole set of M-C2H4+ and MCH3+ binding energies for first row metals. Then, however, I found M=CH2+ being described worse than with the original 20% and I never published that. I remember a polish group presenting a poster at the Paris DFT conference presenting a parameter of 30% HF admixture obtained by parametrizing some organic systems. In several recent studies Fritz Schaefer finds BHHLYP superior over B3LYP, if memory serves me right. This is to say: the 15% Reiher et al are coming up with might do a good job for their set of systems, certainly not for others. A general improvement of functional performance can most likely not be accomplished by such simple modifications, based on scarce data. Basis set quality plays a significant role as well. The compensation of errors by admixing more or less of the very diffuse HF exchange hole to some functional flavor is not likely to solve funadmental problems for TMs! However, proper physics can probably be incorporated to some extent by parametrizing a functional, fitting ALL PARTS contributing to the exchange-correlation hole! As far as I know, this has not been done on the basis of "hard" transition metal data (I would think of an expansion of Handy's recent work as promising). The reason is that there is no such thing as the G2 set for TM systems (save atomic energies, which are precisely known, probably a good set to start with). Some geometrical data would be needed as well. Just these days I am thinking of restarting research along theses lines, as a new PhD student will enter my little group - he said he wants to do some real calculations, not that B3LYP/lanl2dz he has done before ... if I can catch his interest the first step would be creation of MRCI binding energy tables. Maybe you have vacant resources as well ... Best regards, Max ----------Response from Luigi Cavallo-------------------------- Dear Per-Ola, my compliments for your post. I think you dared to say something that a lot of people thinks but usually are rather scary to say. Pure or hybrid DFT is often used uncritically (and I am in the number), just because it is a "standard" tool, and reviewers usually don't complain. Particularly if you use B3LYP. As for the case that "burned" you, I think you refer to the Mn-salen stuff. Well, I think I could have been on your place, indeed. It was just a lucky case that I used BP86, and that BP86 proved to be less wrong than B3LYP (at a level higher of ccsd(t) BP86 could be even worse than B3LYP). I do agree that ccsd(t) is not the optimal solution. Recently, I've done quite a few of those calculations with roughly 250 basis functions, 35 atoms H included, closed shell. On the average, the single point took..... 10 days! (G98 is the program) So, unless you have huge cpu-power and HD (yes, with ccsd(t) scratch space is another big issue), ccsd(t) is not the tool to make "ordinary" chemistry. After that much cpu-time I feel unsatisfied for the reasons you wrote. Relatively poor basis set, perturbative approach, etc etc. The alternative is to make MC calculations, as you wrote, and MOLCAS > from the group in Lund should perform nicely. But I don't have any experience there. I would appreciate if you could summarize the "best" answers you got. All the best, and meet you soon at some congress, luigi -- ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Per-Ola Norrby, Assoc. Professor, http://compchem.dfh.dk/PeO/ Technical University of Denmark, Dept. of Chem., Org. Chem. Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark Email: pon@kemi.dtu.dk tel +45-45252123, fax +45-45933968 From chemistry-request@server.ccl.net Mon Feb 11 11:18:12 2002 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1BGIBc14008 for ; Mon, 11 Feb 2002 11:18:11 -0500 Received: from verdun.ks.uiuc.edu (verdun.ks.uiuc.edu [130.126.120.129]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id g1BGHvc04519; Mon, 11 Feb 2002 10:17:57 -0600 (CST) Received: from localhost (jim@localhost) by verdun.ks.uiuc.edu (8.10.2+Sun/8.9.1) with ESMTP id g1BGHud26781; Mon, 11 Feb 2002 10:17:56 -0600 (CST) X-Authentication-Warning: verdun.ks.uiuc.edu: jim owned process doing -bs Date: Mon, 11 Feb 2002 10:17:56 -0600 (CST) From: Jim Phillips To: "J. Zheng" cc: chemistry@ccl.net Subject: Re: CCL:charmm force derivation In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, You can borrow code from NAMD. http://www.ks.uiuc.edu/Research/namd/ "Licensee may redistribute without restriction works with up to 1/2 of their non-comment source code derived from at most 1/10 of the non-comment source code developed by Illinois and contained in the Software, provided that the above directions for notice and acknowledgement are observed." -Jim On Sun, 10 Feb 2002, J. Zheng wrote: > > Dear CCLer: > > Do you know where I can find the force derivation of Bond, Angle, > Torsion, and Improper based on CHARMM equation? > > It is really pain to derive this equation by myself. I think it woule be > better to share this equations with those who codes program on molecular > modeling. > > I will appreciate your helping. > > Good day. > > Jie > > > ----------------------------------------------- > | JIE ZHENG | > | Department of Chemical Engineering | > | University of Washington | > | Seattle, WA 98105, USA | > ----------------------------------------------- > | Tel: (206) 616-6510 (o) | > | Email: jzheng73@u.washington.edu | > | Webpg: students.washington.edu/jzheng73 | > ----------------------------------------------- > > > -= 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 Mon Feb 11 11:58:47 2002 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g1BGwlc14860 for ; Mon, 11 Feb 2002 11:58:47 -0500 Received: from unisi.it (ccmaol1.chim.unisi.it [192.167.123.206]) by unisi.it (PMDF V6.0-24 #43309) with ESMTPA id <01KE5NIVOL920014RF@unisi.it> for chemistry@ccl.net; Mon, 11 Feb 2002 17:58:32 +0100 (MET) Date: Mon, 11 Feb 2002 17:55:05 +0100 From: "Nicolas Ferre'" Subject: Tinker: reduction factors Sender: ferre@unisi.it To: chemistry@ccl.net Message-id: <3C67F769.AB18AC9D@unisi.it> Organization: Universita` di Siena MIME-version: 1.0 X-Mailer: Mozilla 4.61i [en_US] (X11; I; AIX 4.3) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: fr, en To the Tinker's users. I'm coding some stuff into Tinker3.9 and I'd like to know what are the "reduction factors" applied to the cartesian coordinates of atoms in the van der waals and electrostatic interactions parts. Thanks for your help and/or references. -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nicolas FERRE' (PhD) phone/fax : +39-0577-234278 Dipartimento di Chimica Universita` di Siena mailto:ferre@unisi.it via Aldo Moro 53100 SIENA (Italia) http://ccmaol1.chim.unisi.it/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Mon Feb 11 14:44:45 2002 Received: from magnum.cooper.edu ([199.98.16.4]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g1BJiic19189 for ; Mon, 11 Feb 2002 14:44:44 -0500 Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA28378 (5.65c/IDA-1.4.4 for ); Mon, 11 Feb 2002 14:45:41 -0500 Received: from localhost by robin.cooper.edu (SMI-8.6/SMI-SVR4) id OAA08783; Mon, 11 Feb 2002 14:44:22 -0500 Date: Mon, 11 Feb 2002 14:44:21 -0500 (EST) From: "Robert Q. Topper" To: chemistry@ccl.net Cc: TOPPER ROBERT Subject: ECCC8 Starts March 4! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I hope that you all will register for, and participate in, ECCC8 - the 8th Electronic Computational Chemistry Conference - which begins on Monday, March 4, 2002 and will take place entirely on the web at http://eccc8.cooper.edu. We have ended up with a solid 36 papers in this year's conference. 20 different countries are represented, with contributions > from North America, South America, Europe, Australia and Asia. There is a marvelous diversity of topics as well, with abstracts touching on many different aspects of computational and theoretical chemistry and biology. It promises to be a particularly interesting meeting, and I am positive that you will find it worthwhile. Registration takes less than 5 minutes and it is free. After March 4, registration will be required in order to view the abstracts and presentations as well as to participate in online discussions. However, everyone may view the abstracts without registering until March 4. Best regards to all - Robert ***************************************************************************** 8th ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE MARCH 2002 http://eccc8.cooper.edu ***************************************************************************** Robert Q. Topper, Ph.D. email: topper@cooper.edu Associate Professor of Chemistry phone: (212) 353-4378 School of Engineering fax: (212) 353-4341 The Cooper Union for the Advancement of Science and Art subway: take the 6 to Astor Place 51 Astor Place or the N/R to 8th street New York, NY 10003 and you're there! ***************************************************************************** http://www.cooper.edu/engineering/chemechem/ *****************************************************************************