The Emerson Center at Emory University

The Cherry L. Emerson Center for Scientific Computation

News Items

News Items | Current Issues of Newsletters | Newsletter Archive

Letter from Keiji Morokuma
Effective September 1, I step down as the Directorof the Emerson Center as well as William Henry Emerson Professor to be-come William Henry Emerson Professor Emeritus. I personally have enjoyedand benefited tremendously from the fascinat-ing facilities and atmosphere of the EmersonCenter for the last thirteen years. I would liketo take this opportunity to thank Emory University, the Emory community, and EmersonCenter subscribers and staff members for theirsupport provided to me and to the Center. TheEmerson Center was established in 1991 witha generous gift from Dr. Cherry L. Emersonwith two goals: 1) to provide high-end com-putational facilities and expertise in supportof research in scientific computation at Emory,and 2) to propel Emory to the world’s fore-front of computational sciences. On the firstgoal, the Center has been able to provide state-of-the-art hardware and outstanding expertisein hardware, software and computational techniques. On the second goal, the Emerson Center subscribers published about four hundredpapers in the last six years alone based on thework performed using the Center facilities.The Center hosted a major international con-ference in computational chemistry. With com-bined efforts of the subscribers, Emerson Center is now a very well known center of com-putational science in the world. As Emorystarts its new Computational and Life SciencesInitiative to establish a community that integrates the traditional science disciplines in ex-citing new ways, much more opportunitiesseem to lie ahead for further development ofthe Emerson Center. I ask for your continuedsupport to the Center.

ECEC Meeting Minutes
The 20th meeting of the Emerson Center Executive Committee (ECEC) was held on Tuesday, September 6, 2005. On the agenda were administrative issues, membership, technical reports, computer upgrade, and the Emerson Center Lectureship Award Symposium. The committee also examined and discussed items on the balance and budget sheets of the Center operations account, approved the budget and the per share subscription fee to stay at $6000/year ($1500/year per unit). The membership shares have remained stable at 14.50 shares. Reports were presented to the ECEC on the EC Lectureship budget/expenses as well as preparation for next years symposium. The scientific staff of the center reported on the upgrades to the Center’s hardware equipment and software packages, as well as the CIRF-MU proposal submitted to the NSF for the center’s major computer upgrade.

Installation of the Sun Linux Opteron Cluster
The Emerson Center has added a new flavor to its mix of UNIX compute servers: The 54 CPU Linux-based AMD Opteron 2.2 GHz server manufactured by Sun Microsystems under the company’s official name “V20z Fire”. And this computer is truly hot: Combined, this Linux cluster delivers about the same number of FLOPS compared with the center’s 24 CPU IBM Power4 server, which runs the AIX operating system. With the new “Fire” cluster, users can now take advantage of the popular Linux operating system for sequential CPU intensive jobs, and parallel benchmarks using the AMBER and VASP programs are showing very good performance for about 4 CPU parallel jobs.

The Sun Linux Opteron cluster system was officially put in service at the EC on April 15, 2005. It consists of 26 dual 2.2 GHz AMD Opteron CPU nodes with 4 GB RAM and 73 GB 15K RPM SCSI hard drives in each node, plus a dual CPU master node with 600 GB SCSI main hard disks. The fast hard drives are perfect even for medium I/O demanding jobs, and offer 28 GB scratch space per job. Although the Sun Fire line came out about 1 year ago at its first release, due to the slow development of dual core Opteron CPU’s, this server is currently among the very fastest in the 64-bit Linux-based computing market place. The Gigabit Ethernet switches attached to the system have 48 and support MPI based parallel applications in distributed parallel mode. Downtime of the nodes has been essentially zero, only interrupted by one rare air condition outage earlier this year. For the first time, we are offering the capability to run jobs for 4 days, facilitated by the 10 “fire4” queues, while all nodes can routinely handle “fire2” and “fire1” two- and one-day jobs, respectively.

The operating system of the cluster is SuSE 9.1 Linux, and the nodes are tightly integrated into our existing setup using LoadLeveler as main queueing system, with the popular and very robust OpenPBS as local queueing system, which is invisible to the end user. Usernames, passwords, and home directories are transparent throughout the entire EC hardware architecture, integrating IBM, SGI, and Sun Linux architectures into a single, high-performance compute platform.

Installed application software on the Sun Fire cluster includes mainly GAUSSIAN 03, MOLPRO 2006.1, MATLAB R14, AMBER 8, VASP 4.6, GAUSS 2.0, TINKER 4.2, NWChem 4.3, DeMon 1.1, and visualization software. We are working to install more software as demand for the server increases. The master server “fire.chem.emory.edu” has all standard software packages from SuSE installed, and graphical output can efficiently be remotely displayed on any X11 emulation desktop program, such as Apple’s Mac OS X X11, or cygwin under MS Windows, using the ‘ssh –X’ remote login protocol.

EC Sponsors Math/CS Symposium
The Emerson Center was proud to be one of the sponsors for the “2005 International Conference on Preconditioning Techniques for Large Sparse Matrix Problems in Scientific and Industrial Applications”, May 19-21, 2005, chaired by Prof. Michelle Benzi of the Math/CS Department, Emory. Math/CS Dept. is a departmental subscriber of the Emerson Center.

Emerson Center Symposium A Success
The second Emerson Center (EC) Lectureship Award Symposium on the “Computational and Mathematical Modeling in Biological Sciences” concluded successfully on May 4, 2005. More than a hundred people, including faculty, students and postdocts from colleges and universities in Georgia, Alabama and South Carolina attended this one-day event.

Dr. Earl Lewis, Provost of Emory University, opened the event by emphasizing the importance of this Symposium for the Emory community in bringing together fine scholars with different scientific backgrounds and helping the promotion of cutting-edge research activities at the university. Prof. Lanny Liebeskind, Senior Associate Dean of Emory College, expressed his gratitude to the EC Lectureship Award Selection Committee for their marvelous job in selecting excellent research topics and speakers for this Symposium.

This year’s keynote speaker was Prof. George Oster of Berkeley, whose talk highlighted recent advances in mathematical modeling of myxobacteria (which are rod-shaped bacteria that ‘glide’ over surfaces. They hunt in large swarms by secreting enzymes that digest much faster moving bacteria) and protein motor. Four other invited speakers gave talks on their respective area of research. Dr. Mark Borodovsky of Georgia Tech talked about the modeling and recognition of functionally important regions in Biomolecular Sequences. Dr. George Hentschel of Physics Dept. of Emory described computational approaches to the early stages of skeletal development in the vertebrate limb in which mesenchymal cells, the precursors to cartilage cells. Dr. Bruce Levin of the Emory Biology Dept., talked about the role of mathematical and lesser models in experimental population and evolutionary biology. Dr. James Snyder of Chemistry Dept. at Emory beautifully reviewed latest computational approaches to Cytoskeletal Proteins, Molecular Motors and the Action of Small Molecules.

The poster session, organized for the first time within the EC Lectureship Symposium, featured latest research findings of more than 25 students/postdocts from the Emory, Georgia Tech and Georgia State University. Two cash awards for $100 each was awarded to this year’s best poster presentations: Martina Kaledin of Emory University and Burcu Bakir of Georgia Tech.

Managers of the Emerson Center and Lectureship Coordinator, and Prof. Kurt Wancke, Chair of the EC Lectureship Committee, expressed their appreciation to all EC Subscribers for their support, to all Lectureship Selection Committee members for their marvelous work, to 2005 Award Winner Prof. George Oster and to all speakers and poster presenters for their beautiful presentations. Dr. Cherry L. Emerson, Emerson Center’s benefactor, attended to all presentation and gave a short speech during the special dinner honoring Prof. George Oster.

The EC Lectureship will be awarded annually and the award symposium next year is schedule for beginning of April 2006 at Emory.

News from the ECEC Meeting
The 18th meeting of the Emerson Center Executive Committee (ECEC) was held on Thursday, September 16, 2004. On the agenda were administrative issues, membership, technical reports, and the Emerson Center Lectureship Award Symposium. The committee also examined and discussed items on the balance and budget sheets of the Emerson Center operations account, approved the budget and the last of the four scheduled increases to the per share subscription fee, from $5775/year to $6000/year ($1500/year per unit). The current membership of the Center stands at 15.75 shares. Suggestions were made at the meeting regarding next years Lectureship Symposium and how attendance may be increased to involve more students. Prelimary meetings regarding the 2005 Lectureship Symposium will start in late September. Also discussed were issues related to scientific research activities of the center, and the initiative to write a proposal toward the Center’s major computer upgrade. The scientific staff of the center reported on the upgrades to the Center’s hardware equipment and software packages.

Emerson Center Welcomes New Subscriber
The Emerson Center welcomes Professor Jerry Thursby of the Economics Department of Emory University as a new subscriber to the Center. Professor Thursby’s research interests lie in areas of econometrics and international trade and licensing of university technologies. He plans to use the Emerson Center resources in his research, and, in collaboration with Professor Mary Thursby at Georgia Tech, to take advantage of the Center’s world-first implementation of the RIOTS_95 software combined with Matlab’s Spline toolbox, allowing the handling of thousands of data points.

Installation of Powerbackup for EC’s Main Servers
While Power Backup solutions are plentiful on the market place, it is fairly difficult to install reliable devices that actually work in the unexpected case of an emergency. After researching and shopping around, we found that a solution provided by APS with 5000 W provided the most competitive performance in reliability for the EC’s main user login and mailing servers euch4e and its backup server. The surge protection and power backup unit is designed to provide power for about 1 hour, before automatic shutdown can be performed, protecting user data and environment from unexpected loss and eliminating painful restoration efforts.

Emerson Center Symposium A Success Conclusion
The first Emerson Center Lectureship Award Symposium, featuring the latest developments on the “Interface of Computers with Chemistry, Physics, Biology and Materials: Methods and Applications”, concluded successfully on May 1, 2004. About 80 people, including faculty, students and postdocs from colleges and universities in Georgia, Alabama, and South Carolina attended this one-day event.

In addition to the keynote speaker, Dr. William A. Goddard of Caltech, whose talk highlighted recent advances in theoretical and computational chemistry methodology, five other invited speakers gave talks on their respective area of research. Dr. S. Boettcher of Physics Dept., Emory University, considered the low-temperature properties of bond-diluted lattice spin glasses with up to n=106 spins, using an exact reduction method followed by the Extremal Optimization heuristic; Dr. R. Hernandez of Georgia Tech discussed the role of the environment in dense polymerization, protein motion and binding; Dr. J. Kindt of Chemistry Dept., Emory, talked about molecular and mesoscale modeling of membranes; and Dr. S. Stuart of Clemson University described the applications of bond-order potentials to a variety of problems, including hydrogen adsorption, sliding friction, and bond reorganization in carbon nanotubes, as well as energetic bombardment of polymers.

Prof. Lanny Liebeskind, Senior Associate Dean of Emory College, opened the event by welcoming all Symposium attendants and speakers, and expressed his gratitude to the Emerson Center Lectureship Award Selection Committee for their marvelous job in selecting excellent research topics and speakers for this Symposium. Dr. Donald Harris, Vice-Provost of Emory for Information Technology attended the special dinner honoring Prof. W. A. Goddard, winner of the 2004 Emerson Center Lectureship Award.

The EC Lectureship will be awarded annually and the award symposium next year is schedule for late April 2005 at Emory.

Emerson Center Lectureship Symposium
The first annual Emerson Center Lectureship Award Symposium will be held on May 1, 2004, in Atwood Hall (Chemistry Building) of Emory University. Announcements for the symposium were sent to about 100 colleges and universities in Georgia and surrounding states. The Award Winner/Keynote Speaker for this year’s symposium is Dr. William A. Goddard, III, internationally recognized professor of chemistry and applied physics of California Institute of Technology. His talk will highlight some recent advances in methodology and will illustrate them with recent applications to problems involving Proteins, DNA, Polymers, Ceramics, Metals, Semiconductors, and Catalysis.

The Emerson Center Lectureship Award was established in fall 2003 to promote the Emerson Center Subscribers’ scientific interests, bring more domestic and international recognition to the center and Emory University, recognize distinguished achievements by scientists in computational sciences and to facilitate collaboration among different disciplines of computational sciences. The Selection Committee, which includes representatives of five Departments (Biology, Biochemistry, Chemistry, Mathematics & Computer Science, and Physics) as well as the Emerson Center, will select once a year a scientific field and one of the leading scholars of this field for lecture presentation at the Emerson Center, based on nominations by EC Subscribers. An annual one-day symposium with participation of students, postdocs and faculty from neighboring colleges/universities will be held; speakers of the symposium will be the lectureship winner and local scholars.

The members of the Selection Committee for 2003-2006 are: Profs. Rustom Antia (Biology), Michele Benzi (Math & Comp. Sci.), Justin Gallivan (Chemistry), Keiji Morokuma (Emerson Center), Kurt Warncke (Physics), and Keith Wilkinson (Biochemistry). Managers of the Emerson Center Coordinate the Lectureship.

Emerson Center Visiting Fellowship Awards for 2004-2005

Ms. Biggi Albrecht, University of Oxford, UK
Dr. Jacques G. Amar, University of Toledo, USA
Dr. Valentin P. Ananikov, Russian Academy of Sciences, RUSSIA
Dr. Carl T. Bergstrom, University of Washington, USA
Dr. Wafaa M. Fawzy, Alexandria University, EGYPT
Dr. Maciej Malawski, Institute. of Comp. Sciences, POLAND
Dr. Minh Tho Nguyen, University of Leuven, BELGIUM
Dr. Josep M. Poblet, University of Rovira i Virgili, SPAIN
Dr. Edward Rosenberg, University of Montana, USA
Dr. Suwipa Saen-oon, Chulalongkorn University, THAILAND
Dr. Tetsuya Taketsugu, Ochanomizu University, JAPAN
Dr. Trina Valencich, University of Montana, USA
Dr. Shucheng Xu, Emory University, USA

The Emerson Center offers visiting fellowships to interested scientists throughout the year. Please refer to the Emerson Center homepage at http://www.emerson.emory.edu for application details and deadlines, or send email to clec@euch4e.chem.emory.edu.

News from the ECEC Meeting
The 17th meeting of the Emerson Center Executive Committee (ECEC) was held on Monday, Feb. 23, 2004. On the agenda were administrative and technical reports, the Emerson Center Lectureship Symposium, and the 2004-2005 Visiting Fellowship awards. Prof. Keiji Morokuma, Chair of the ECEC, introduced new committee members as they begin their three-year term on the committee and the scientific staff of the center reported on software upgrades and hardware updates at the center. Secretary of Emerson Center reported on progress of the symposium, its location and the Center’s publicity efforts. Dr. Morokuma presented the committee with the list and application files for the 2004-2005 Visiting Fellowship awards, pointing out especially those that have gained support from the center’s subscribers. The committee examined each application carefully and made awards to thirteen applicants out of the twenty-five applications received. The research areas of the award recipients range from biology to chemistry, physics, and computer sciences.

New Executive Committee Appointed
A new Emerson Center Executive Committee was appointed in the early Spring of 2004 by Emory College to serve a 3-year term. The center’s Executive Committee was originally established in 1998 based on recommendation of the five-year review committee of the Emerson Center in the Fall of 1997 as an overseeing committee of the Center's operations. The new committee members are professors representing the various disciplines of the Emerson Center subscribers. They are Profs. Rustom Antia (Biology), George Hentschel (Physics), David Lynn (Chemistry), Keiji Morokuma (Emerson Center, Chair), Vaidy Sunderam (Math & CS), and Keith Wilkinson (Biochemistry). Prof. Joel Bowman, current Chair of the Chemistry Department, serves as ex officio.

Dept. Subscriptions at Work for Research, Courses & Fellowships
The Emerson Center is supported in part by subscription fees paid by subscribers. There are two categories of subscriptions. One is an individual subscription for Emory faculty who uses the Center’s facilities for his/her own research. The other one is a departmental subscription; presently Chemistry, Math & Computer Science, and Physics Departments are departmental subscribers. Members of subscribing departments are entitled to receive full services from the Emerson Center, like individual subscribers. Different departments are interested in somewhat different services. While one department may be interested primarily in the Visiting Fellows program, another department takes advantage of the center’s resources (hardware, software, and consulting) to meet the computational needs of its faculty members. Chemistry Department, for example, uses the EC facilities for research activities of its non-tenure faculty members and for courses such as Chem430, Undergraduate Computational Chemistry, and several of graduate level courses. In those courses, the SP2 computer system at the Center becomes very handy; although its speed is considerably slower than SP3 and SP4 systems, this particular queue is available all the time without wait, making it a great teaching resource. Moreover, students have full access to the Center’s rich software library and compilers.

EC Lectureship Awards Established
An Emerson Center Lectureship Award is established recently with approval from the Emerson Center Executive Committee. The purpose of the lectureship is to 1) enhance the visibility of the Emerson Center (EC) and Emory University among international and domestic scholars, 2) bring more domestic and international recognition to the Emerson Center, 3) promote and consolidate the EC subscribers’ scientific interests, and 4) help Emory to recruit outstanding students and scholars. Funding of the Emerson Center Lectureship Award are from private and industrial contributions.

The Selection Committee, which includes representatives of five Departments (Biology, Biochemistry, Chemistry, Mathematics & Computer Science, and Physics) as well as the Emerson Center, will select once a year a scientific field and one of the leading scholars of this field for lecture presentation at the Emerson Center, based on the recommendation of EC Subscribers. An annual one-day symposium with participation of students and faculty from neighboring Colleges/Universities will be held; speakers of the symposium will be the lectureship winner and local scholars.

The members of the Selection Committee for 2003-2006 are: Profs. Rustom Antia (Biology), Michele Benzi (Math & Comp. Sci.), Justin Gallivan (Chemistry), Keiji Morokuma (Emerson Center), Kurt Warncke (Physics), and Keith Wilkinson (Biochemistry).

Emerson Center Welcomes New Subscriber
The Emerson Center welcomes Dr. Craig Hill, Goodrich C. White Professor of Chemistry at Emory, as the newest subscriber to the Emerson Center. The general research interests of Dr. Hill are new concepts and inorganic systems in catalysis, materials science, environmentally benign (“green”) chemistry and medicine. Much of his research involves the design, synthesis, characterization and development of large molecules including early-transition-metal oxygen anion clusters (polyoxometalates or “POMs”) and materials derived from self-assembly of such big molecules into larger arrays. Dr. Hill plans to use the Emerson Center facilities (in collaboration with Keiji Morokuma) to launch comprehensive and integrated experimental and computational studies to establish the factors and fundamental principles that control reactivity in one of the most intellectually challenging and practically important areas of chemistry–the catalysis of selective (non-radical) reductant-free oxidation of organic substrates by O2 catalyzed by binuclear (di-metal) complexes. This part of Dr. Hill’s multicomponent research programs will be funded by a US Department of Energy grant recently obtained jointly with Prof. Morokuma.

News from the ECEC Meeting
The 16th meeting of the Emerson Center Executive Committee (ECEC) was held on Monday, Sept. 22, 2003. On the agenda were administrative issues, membership, technical reports, and the Emerson Center Lectureship Award. The committee also discussed items on the balance and budget sheet of the Emerson Center operations account, approved a 5% scheduled increase to the per share subscription fee, from $5500/year to $5775/year, and discussed issues related to services to subscribers. The current membership of the Center stands at 16.25 shares. The scientific staff of the center reported in detail the upgrades to the center’s hardware equipment and software packages, and raised concerns over space limitations for future expansion/upgrade of the center’s equipment. The committee also talked about how the Center can provide service to the Emory community in promoting academic computing on campus.

A “HOT” Summer for the Emerson Center
While many people say the summer of 2003 has been one of the “cool” summers for Atlanta because of the amount of rain we had, the Emerson Center has experienced a very “hot” and busy summer. The Center has had record numbers of Visiting Fellows during the summer. Although some of the visitors stayed with their research collaborator groups, the Center had to find temporary spacing solutions to accommodate all the visitors. Among the visitors are Professors J. Moc and P. Paneth from Poland, S. Boccaletti from Italy, G. Ju and Z. Xu from China, M. Tanaka from Australia, and S. Ducki from England. Please see page 2 and 3 of the latest Emerson Center newsletter (issue #12) for letters and research reports from some of the visitors.

During the summer, the Center also purchased and upgraded several hardware items and software packages. We have a) acquired a new computing Server including IBM’s p-Series (p-630) containing 24 Power4+ RISC processors with 1.2 Ghz, which dramatically increased the computing power of the Center; b) upgraded the File and Mail servers, and significantly improved network communications; and c) upgraded the Biomolecular Modeling facility (based on SGI computers) by adding new RAMs and processors. Please refer to page 4 of the EC Newsletter issue #12 for more details of the hardware and software updates.

Dozens Attended EC Short Course
The Emerson Center offered a special short course on “Introduction to Practical Computational Chemistry” which was open to everyone on campus. The course started on March 20 and ran continuously for six weeks and was very well received. About 30-40 students and postdocs from various departments attended the short course. Among the lecturers were Stephan Irle of the Emerson Center, and guest lecturers Dr. Kim Gernert of BIMCORE and Dr. Jim Snyder of the Chemistry Department.

EC Newsletter #11 published
The 11th issue of the Emerson Center Newsletter was published on Feb. 28, 2003, and was sent by campus mail to over 750 graduate faculty members on campus. A PDF/email version was sent by email to all subscribers, users and current and previous Visiting Fellows of the center. To access an online/PDF version of the newsletter, please point your browser to http://www.emerson.emory.edu/newsletters/news_index.html.

Computational Chemistry Conference
Prof. Joel M. Bowman, a major subscriber to the Emerson Center, is organizing a conference on “Frontiers in Computational Chemistry,” which will be held on April 12, 2003. Details on the web at http://www.emory.edu/CHEMISTRY/faculty/bowman/symposium/frontiers/index.html.

Emerson Center Short Course
The Emerson Center will offer a special short course on “Introduction to Practical Computational Chemistry” that is open to everyone on campus. The course starts on March 20 and runs continuously every Thursday, from 1:30-3pm, for six weeks. Click here for details.

Emerson Center Visiting Fellowship Awards Approved by ECEC
The names of ten awardees of the 2003-2004 Emerson Center Visiting Fellowship awards have been announced recently (click here for the names and affiliation of the recipients). This marks the tenth anniversary of the center’s Visiting Fellowship Program that started in 1993. Conceived in the earliest stage of negotiation for establishment of the Emerson Center among Drs. Cherry Emerson, Billy Frey (Provost) and Joel Bowman (Chemistry Chair) in 1991, the Visiting Fellowship Program, in addition to the high-power computational facilities, rich software libraries and technical expertise, constitutes one of the backbones of the activities of the Emerson Center and is surely a front runner in Emory’s efforts in internationalization. The program is announced in prominent scientific journals every year, as well as on the Emerson Center web site. Although substantial financial resources have been placed in the program, the selection process each year remains extremely competitive.

ECEC Minutes
The 14th meeting of the Emerson Center Executive Committee (ECEC) was held on Tuesday, February 11, 2003. On the agenda were administrative issues, technical reports, and the selection of the Visiting Fellowship awards for 2003-2004. Issues related to the upcoming major computer upgrade with the remaining NSF funds were discussed while a technical report was presented by the Center’s scientific staff about the current condition and recent updates on the hardware and software requisitions at the Center. The technical staff members proposed an introductory short course series that is open to the public on campus. The ECEC also approved Visiting Fellowship awards to 10 scientists from various parts of the world. There was also discussions on the proposal to setup a special Emerson Center Lectureship Award.

Emerson Center Featured on Emory Report
The Emerson Center was featured on the front page of the December 2, 2002 issue of the Emory Report, describing the center as a conduit of high-end computing, with a focus on molecular modeling. It quoted the center's director, Professor Keiji Morokuma saying that "The Emerson Center is unique. . . On one hand it is a service center, on the other hand it is a research center." And that research is quickly gaining worldwide recognition; more than 85 international scholars have come through since 1993. Since 2000, more than 180 papers have been published using research performed there. Click HERE for the full story.

2003-2004 Emerson Center Visiting Fellowship Announced
The Emerson Center offers visiting fellowships to interested scientists throughout the year. Scientists from academic institutions all over the world who want to perform intensive research in computational chemistry, biology, physics, and math & computer sciences for one to several months are encouraged to apply. Travel expenses and stipends are available. Although fully independent research is not excluded, collaboration with an EC subscriber is desirable, and EC subscribers are encouraged to make recommendations. The deadline for Emerson Center Visiting Fellowship applications for summer 2003-summer 2004 is February 1, 2003. To formally apply, please submit: 1) 1-2 page research proposal; 2) CV including publication list; 3) Amount of financial support needed; 4) Length of stay with an approximate start/end date. Applications should be submitted to the Emerson Center. APPLICATION DEADLINE: FEBRUARY 1, 2003.

New Location for the Emerson Center Apartment Starting November 2002
The Emerson Center Apartment for Visiting Fellows will move to Emory's Clairmont Campus on Nov. 1, 2002. We will have to a 2-bedroom/2-bathroom apartment there. This move will offer better living conditions for our Visiting Fellows while providing them easy access to campus. The apartment will be fully furnished, with cable TV and internet access. The Center also makes the apartment available to other short-term visiting faculty on campus when there is a vacancy. The rent, which includes all utilities and local telephone service, is $660 per room per month, or $35 per day if less than 30 days. Please contact Jianli Zhao at 727-0867 for more information.

News from the ECEC Meeting on September 9, 2002
The Emerson Center Executive Committee (ECEC) met on Monday, September 9, 2002, to discuss issues related to the new school year. On the agenda were administrative issues including membership, income & expenses, and the EC newsletter. The new year subscription to the center has reached 17.25 shares, compared to 12 shares in the last academic year. Please refer to the Center's web site for the current list of subscribers and users. The center's scientific staff presented a technical report on hardware and software purchases. Plans for 2002-2003 were discussed including budget issues, the Visiting Fellows Program, and hardware upgrade of the center's equipment. A 5% increase to the subscriber fee was approved by the committee.

Biology Professor as New Subscriber to the Emerson Center
The Emerson Center welcomes Dr. Rustom Antia, Associate Professor, Department of Biology, Emory University, to become the newest subscriber of the Emerson Center. Dr. Antia's research interests range over the population dynamics of microparasites and the immune responses they elicit. Dr. Antia describes his research interests as "encompassing a broad area of theoretical and empirical studies of the interaction between pathogens and the immune response. I use mathematical models and computer simulations in conjunction with experimental work to: (i) understand the complex and often counter-intuitive dynamics of pathogens and immune responses in vivo, (ii) estimate important biological parameters that are not directly measurable by experimentation, and (iii) generate empirical tests of different models and hypotheses. Almost all my theoretical work is based on experiments, mostly done in collaboration with other experimental immunologists at Emory and the CDC, and some done in my laboratory."

Emerson Center Welcomes New Subscribers
Starting from the fall semester of 2001, Physics Department and the Department of Math and Computer Science of Emory joined the Emerson Center as subscribers. These new subscriptions enable several faculties members and their research groups from the above departments to take advantage of the Centers computational and graphics facilities in their research. From the Physics Department are long-term EC users, Professors George Hentschel and Fereydoon Family and their research groups, and more recent users, Professors Kurt Warncke and Eric Weeks and their groups. Active user groups from the Math & Computer Science Department are Professors Dwight Duffus, Michele Benzi, James Nagy, and Vaidy Sunderam.

This new addition increased the Emerson Center subscription to a total of 14.75 shares or 59 units. The total active user pool is increase to about 150. If you are interested in becoming a user/subscriber, or just want to try the Center's computing facility in your research, please contact the Center's Director, Prof. Keiji Morokuma (morokuma@emory.edu, 7-2180).

Emerson Center Fee Change
With approval from the Emerson Center Executive Committee, the Emerson Center subscriber fee is increased by 5% effective September 2001. The new fee will be $1312.50 for one unit and $5250 for one share. This is the first fee increase since the center's subscriber program started in 1992. This increase is necessary to meet the needs for increased costs in hardware and software maintenance and in the increasing personnel expenses. For details regarding the Emerson Center fee schedule and related subscriber benefits, please refer to the Emerson Center webpage at http://www.emerson.emory.edu/Cover/EC_Fee.html.

News from the ECEC Meeting on Sept. 13, 2001
The Emerson Center Executive Committee (ECEC) met on Thursday, Sept. 13, 2001, to discuss issues related to the new school year. On the agenda were administrative issues including membership, income & expenses, and the EC newsletter. A detailed technical report was presented by the center's scientific staff about the new SGI computer and related software purchase. Plans for 2001-2002 were discussed including budget issues, the Visiting Fellows Program, technical staff salaries and additional hardware upgrade of the center's equipment. A 5% increase to the subscriber fee was approved by the committee.

Computational Chemist James Kindt Joins the Emerson Center
The Emerson Center welcomes Dr. James Kindt, who has recently joined the Department of Chemistry as an Assistant Professor and a new subscriber to the Emerson Center. His office and laboratory are located in the Emerson Center on the 5th floor of the Cherry Logan Emerson Hall. Prof. Kindt's specialty is computational chemistry, in particular, modeling of biomolecular systems. He says that his primary research goal will be to explore, by computer simulation and theory, how lipid composition and molecular structure contribute to the organization and structure of lipid bilayers. He will be using Emerson Center's computational and graphic facilities extensively for his research. He recently received a prestigious New Faculty Award from the Camille and Henry Dreyfus Foundation. Prof. Kindt received his PhD from Yale University and was a postdoctoral fellow at UCLA before joining Emory. Please refer to Emerson Center Newsletter #8 for one of Prof. Kindt's research proposals using the Emerson Center facilities.

New Biomolecular Modeling & Visualization Facility at EC
In response to popular demand from the biomolecular modeling community at Emory and with grant support from the National Science Foundation, the Emerson Center recently established its new Biomolecular Modeling and Visualization Facility. This facility consists of one SGI Origin3200 as a compute server and two SGI Octane2 graphics workstations (with 2 processors each) for visualization and computing. The new facility supports a variety of biomolecular modeling software, including MacroModel, Sybyl, Cerius2, Amber and Tinker, some of which are available only on the SGI platform. The superb graphics engines will provide image processing and opportunities for many other applications. Technical details of the facility are reported on page 4 of this newsletter. This facility supplements the capability of the High Performance Computing Facility at Emerson Center, which was acquired in December 2000 and consists of an IBM SP supercomputer complex with 58 Winterhawk II CPUs. Anyone interested in trying out our new Biomolecular Modeling and Visualization Facility as well as the High Performance Computing Facility is encouraged to contact the Emerson Center.

Emerson Center Open House Scheduled for April 26, 2001
The Emerson Center is prepared for a Celebration Ceremony for the new location and new computers of the Cherry L. Emerson Center for Scientific Computation. The ceremony will be held at 2pm, Thursday, April 26, outside Room E509 of the new Cherry Logan Emerson Hall. Provost Rebecca Chopp will participate. A tour and open house of the Center will follow the Ceremony.

The Cherry L. Emerson Center moved into this new permanent location on the fifth floor of the new Cherry Logan Emerson Hall during the final week of the last millennium. The faculty, staff and students, as well as visiting fellows all love the new offices and the entire setup. The Center also acquired during the move the new primary server, an IBM SP supercomputer system consisting of 58 processors, thanks to a $625K Shared University Research (SUR) award from IBM, a $300K NSF grant and a matching support from the Emerson Center Equipment Fund. This new machine increased the computing power of the Center at least by eight times. The users of the Center are very much delighted with this acquisition. The Celebration Ceremony and Open House is our way to express our delight and gratitude. We welcome all interested parties to attend the Open House and to share our excitement.

IBM($625K) & NSF($300K) Provide New Supercomputer to Emerson Center
IBM recently announced a prestigious Shared University Research (SUR) Award to the Emerson Center for equipment for a retail value of approximately $625,000. The SUR Awards are provided to selected institutions to support research projects that are dedicated to research areas of mutual interest.

With a $300,000 Major Research Instrument grant from the National Science Foundation and the IBM SUR Award, supplemented with the Emerson Center Equipment Fund endowed by Dr. Cherry Emerson, the Center recently purchased and received the delivery of a new IBM supercomputer system consisting of 58 CPUs as well as 32Gigabtes of memory. With this new system, the Center's computing power has increased by about a factor of 8. The system has been installed and has been placed in service for research in computational chemistry, physics and biology since January 22.

The EC is also in process of improving its graphics capability for molecular and biological modeling by purchasing graphics workstations with powerful computing and graphics engines.

New EC Executive Committee Appointed
The new Executive Committee of the Emerson Center (ECEC) was appointed recently by the University Administration for a three-year term. Continuing as members are Profs. Keiji Morokuma (Emerson Center Director, Committee Chair), Michael Heaven (Chemistry) and Keith Wilkinson (Biochemistry). Newly appointed members are Profs. George Hentschel (Physics) and David Lynn (Chemistry), with Chemistry Dept. Chair Jay Justice serving as an ex officio member. Acknowledgement is due to the leaving members who served the first three years on the Executive Committee: Profs. Joel Bowman and Al Padwa (both Chemistry).

The newly appointed Emerson Center Executive Committee (ECEC) met on Friday, February 9 from 2:00pm to 3:30pm at the newly completed Emerson Center Conference Room on the top floor of Emerson Hall. After introducing the new committee members, Prof. Keiji Morokuma, Director of the center, gave a detailed administrative report about the center, including membership, budget issues, the EC newsletter, and search status of the third staff member for the EC. Prof. Morokuma. The ECEC also approved at the meeting the 2001-2002 EC Visiting Fellowship Awards to 10 applicants from 9 different countries. Award details are listed above.

ECEC members, from left to right, Profs. J. Justice, M. Heaven, K. Morokuma, G. Hentschel, D. Lynn, and K. Wilkinson (not in picture).

Emerson Center Moved to Emerson Hall
The Emerson Center was the first to move into the newly completed Cherry Logan Emerson Hall right after Christmas of 2000. The Center occupies about 80% of the fifth floor of Emerson Hall, and houses offices for three computational chemistry professors, three scientific staff and two administrative/secretarial staff members, graduate student/postdoctoral research laboratories, offices for visiting fellows, as well as computer rooms, a graphic laboratory and a seminar room. Next to Emerson Center are offices and laboratories for two Math/Computer Science faculty members.

Emerson Center receives NSF funding for major equipment upgrade (September 2000)
Emerson Center Receives NSF Funding for Major Equipment Purchase Emory University recently received a Major Research Instrument (MRI) grant of $300,000 from the National Science Foundation for the purchase of new computer systems for computational chemistry and chemical physics at the Emerson Center. The Principal Investigator of the grant is Dr. Keiji Morokuma, Director of the Center, with a team of co-investigators consisting of Emerson Center subscribers and their collaborators (Drs. Joel Bowman, Michael Heaven, M. C. Lin, Dennis Liotta and James Snyder from the Chemistry Department and Drs. Fereydoon Family and George Hentschel from the Physics Department) and Emerson Center scientific staff (Drs. Stephan Irle and Djamaladdin Musaev), joined by computer scientists (Drs. James Nagy and Vaidy Sunderam from Math/Computer Science Department). With this fund and matching money from Dr. Cherry Emerson's original instrumentation fund, new systems consisting of a mix of clustered workstations and personal computers will be purchased to replace the aging SP2 system of the Center. The new purchase is expected to increase the computing power of the Center's system several times over the present power, and to satisfy the ever-increasing needs of subscribers in the coming 3-4 years. An enhancement in the graphic capability is also scheduled. The new systems, being selected by the Emerson Center Executive Committee, are expected to be installed in the new Cherry Logan Emerson Hall starting in early 2001.

Emerson Center Staff Position Search Begins (April 2000)
With the approval from Emory College, the Emerson Center has officially started its search for a new Computational Scientist specializing in molecular modeling. For details, please see our job ad on the April 10, 2000 issue of C&E News or click here.

New Tape Archiver Acquired (January 2000)
In order to ensure data security and integrity, the EC has acquired an RDI Tape Archiver with 550GB storage space and a backup speed of 6MB/s. This device will perform automated backups every week.