From chemistry-request@server.ccl.net Wed Sep 5 17:38:24 2001 Received: from sas.asc.hpc.mil ([129.48.244.126]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f85LcOM13144 for ; Wed, 5 Sep 2001 17:38:24 -0400 Received: from asc.hpc.mil (wk32.asc.hpc.mil [129.48.245.32]) by sas.asc.hpc.mil (8.11.6/8.11.6) with ESMTP id f85LcOp347536 for ; Wed, 5 Sep 2001 17:38:24 -0400 (EDT) Sender: duanx@asc.hpc.mil Message-ID: <3B969B2B.59C9E70C@asc.hpc.mil> Date: Wed, 05 Sep 2001 17:37:48 -0400 From: XIAOFENG FRANK DUAN Organization: CSC X-Mailer: Mozilla 4.76 [en] (X11; U; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Coordinates of capped nanotubes Content-Type: multipart/alternative; boundary="------------4E74A7C2C35256441966428D" --------------4E74A7C2C35256441966428D Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! For the coordinates of open single wall nanotubes, one can easily find them from internet or make them with some programs. However, I was wondering if anyone here knows how to generate the coordinates of the caps for the tubes in somewhat simple ways. Thanks! -- Xiaofeng Frank Duan, Ph.D | Phone: 937-904-8307 ASC MSRC | Email: duanx@asc.hpc.mil 2435 5th St., ASC/HP Bldg. 676 | URL: http://www.asc.hpc.mil Wright-Patterson AFB, OH 45433 | --------------4E74A7C2C35256441966428D Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi!

For the coordinates of open single wall nanotubes, one can easily find them from internet or make them with some programs. However, I was wondering if anyone here knows how to generate the coordinates of the caps for the tubes in somewhat simple ways.

Thanks! 

-- 
 Xiaofeng Frank Duan, Ph.D         |  Phone: 937-904-8307
 ASC MSRC                          |  Email: duanx@asc.hpc.mil   
 2435 5th St., ASC/HP Bldg. 676    |  URL:   http://www.asc.hpc.mil
 Wright-Patterson AFB, OH 45433    |
  --------------4E74A7C2C35256441966428D-- From chemistry-request@server.ccl.net Thu Sep 6 01:05:55 2001 Received: from mail.ihep.ac.cn ([202.38.128.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f8655nM18125 for ; Thu, 6 Sep 2001 01:05:53 -0400 Received: from Wangjm (aspw04.ihep.ac.cn [202.122.38.26]) by mail.ihep.ac.cn (8.11.2/8.11.0) with SMTP id f864tnU05975 for ; Thu, 6 Sep 2001 12:55:49 +0800 Message-Id: <200109060455.f864tnU05975@mail.ihep.ac.cn> Date: Thu, 6 Sep 2001 13:3:54 +0800 From: Denny To: "chemistry@ccl.net" Subject: how to determine the start orbital order of La? Organization: Tsinghua University X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear all, I want to calculate the diatomic molecule LaH. Using B3LYP method of DFT, total enery is much higher than the sum of two atoms: E(La)(2D state)+E(H)(1S state) for large nuclei separation. Does this means the correlation energy get by B3LYP is not large as what it should be? When I calculate with MCSCF method with g98 for linux, because of heavy energy level mixing, I can't get the converged energy with the default initial orbital guess or exchange orbit 6 and 10. Can some one give me some suggestions about the beginning orbital order? Thanks very much for your kind suggestions! ************************** * Denny Chen * * Astrophysics Center, * * Tsinghua University * * 8610-62792126(THAC) * * 8610-68286443(IHEP) * ************************** Email: dilys98@mails.tsinghua.edu.cn From chemistry-request@server.ccl.net Thu Sep 6 01:49:39 2001 Received: from mail.ihep.ac.cn ([202.38.128.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f865naM18530 for ; Thu, 6 Sep 2001 01:49:37 -0400 Received: from Wangjm (aspw04.ihep.ac.cn [202.122.38.26]) by mail.ihep.ac.cn (8.11.2/8.11.0) with SMTP id f864eWU05575 for ; Thu, 6 Sep 2001 12:40:37 +0800 Message-Id: <200109060440.f864eWU05575@mail.ihep.ac.cn> Date: Thu, 6 Sep 2001 12:48:39 +0800 From: Denny To: "chemistry@CCL.net" Subject: how to deal with the keyword line is too long for g98? Organization: Tsinghua University X-mailer: FoxMail 3.0 beta 1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hi all CCLers: I found in g98 for linux, if the line for keywords is too long, then it will display automatically into two lines in VI editor of linux. But g98 can only read the first line and ignore the second line. How to deal with this problem? Thanks for all! ************************** * Denny Chen * * Astrophysics Center, * * Tsinghua University * * 8610-62792126(THAC) * * 8610-68286443(IHEP) * ************************** Email: dilys98@mails.tsinghua.edu.cn From chemistry-request@server.ccl.net Thu Sep 6 07:08:39 2001 Received: from mail.axelero.hu ([195.228.240.10]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f86B8cM07196 for ; Thu, 6 Sep 2001 07:08:38 -0400 Received: (qmail 28404 invoked from network); 6 Sep 2001 13:04:38 +0200 Received: from adsl124.227.axelero.hu (HELO chemaxon.com) (195.228.227.124) by mail.axelero.hu with SMTP; 6 Sep 2001 13:04:39 +0200 Message-ID: <3B9757FB.3060208@chemaxon.com> Date: Thu, 06 Sep 2001 13:03:23 +0200 From: Ferenc Csizmadia Organization: ChemAxon User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:0.9.2) Gecko/20010726 Netscape6/6.1 X-Accept-Language: en-us MIME-Version: 1.0 To: CHEMISTRY@ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, chemweb@ic.ac.uk Subject: New releases: Marvin 2.9 and JChem/JKlustor 1.5.10 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Please excuse multiple postings. Hi, Marvin Applets and Marvin JavaBeans 2.9, JChem and JKlustor 1.5.10 have been released. The packages contain applications and development tools. - Marvin Applets and JavaBeans support drawing/displaying chemical structures and handling molecule objects. - JChem provides chemical database searching capabilities by integration into relational database engines supporting SQL. - JKlustor is a software for diversity calculations and clustering, which can generate and apply 2D molecular fingerprints. Marvin Applets are free for unrestricted web sites. MarvinSketch and MarvinView applications are free for academic and home users. Marvin News: - Reactions - Rxnfile, RDfile, Reaction SMILES support http://www.chemaxon.com/marvin/doc/formats.html - Molecule table supports displaying of images (as links) http://www.chemaxon.com/marvin/doc/example-view2.2.html - Cut & paste http://www.chemaxon.com/marvin/doc/datatransfer.html * with Isis/Draw and other chemistry software (from JRE 1.3.1) * as image (from JRE 1.4) - Improved SDF to SMILES conversion with MolConverter. http://www.chemaxon.com/marvin/doc/molconvert.html - Improved sticks - IE6 Java Plugin support verified - Fixes and other improvements http://www.chemaxon.com/marvin JChem News: - Faster structure searching due to better caching http://www.jchem.com JKlustor News: - Ward type clustering using RNN method http://www.jchem.com/doc/admin/JKlustor.html The software can be tried/downloaded at http://www.chemaxon.com/products.html Online demos: http://www.chemaxon.com/marvin/demos.html http://www.jchem.com/examples.html Regards, Ferenc -- Dr. Ferenc Csizmadia Managing Director ChemAxon Ltd. http://www.chemaxon.com mailto:fcsiz@chemaxon.com From chemistry-request@server.ccl.net Thu Sep 6 08:27:20 2001 Received: from siufuxsun03.unifr.ch ([134.21.13.53]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86CRKM08348 for ; Thu, 6 Sep 2001 08:27:20 -0400 Received: from siufuxsun00.unifr.ch ([134.21.13.50] helo=siufuxsun03.unifr.ch) by siufuxsun03.unifr.ch with esmtp (Exim 3.22 #1) id 15eyFb-0005H3-00 for chemistry@ccl.net; Thu, 06 Sep 2001 14:27:19 +0200 Received: from ichpc14.unifr.ch ([134.21.16.178] helo=unifr.ch) by siufuxsun03.unifr.ch with esmtp (Exim 3.22 #2) id 15eyFa-0005H1-00 for chemistry@ccl.net; Thu, 06 Sep 2001 14:27:18 +0200 Sender: fmariot@ccl.net Message-ID: <3B9778E8.5FCF32FB@unifr.ch> Date: Thu, 06 Sep 2001 15:23:52 +0200 From: Fabio Mariotti Organization: UNIFR X-Mailer: Mozilla 4.75 [en] (X11; U; Linux 2.2.5-15smp i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: g98 Hyperpolarizability output Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLs, We are computing hyperpolarizability with gaussian. We have a simple question: Which kind expansion is implicitly used in the gaussian (g98) output? is mu = mu_0 + Alpha E + 1/2 Beta E E .... or mu = mu_0 + Alpha E + Beta E E .... We have seen both expansion in the literature. thanks a lot Fabio & Valery From chemistry-request@server.ccl.net Thu Sep 6 10:48:31 2001 Received: from radon.pc.helsinki.fi ([128.214.14.200]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86EmUM10908 for ; Thu, 6 Sep 2001 10:48:31 -0400 Received: from fermium.pc.helsinki.fi (postfix@fermium.pc.helsinki.fi [128.214.14.205]) by radon.pc.helsinki.fi (8.12.0.Beta7/8.12.0.Beta7/Debian 8.12.0-1) with ESMTP id f86EmTYm028086 for ; Thu, 6 Sep 2001 17:48:30 +0300 Received: by fermium.pc.helsinki.fi (Postfix, from userid 522) id A82251223B; Thu, 6 Sep 2001 17:48:29 +0300 (EEST) Date: Thu, 6 Sep 2001 17:48:29 +0300 To: chemistry@ccl.net Subject: G98:NBO Message-ID: <20010906174829.A16535@chem.helsinki.fi> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline User-Agent: Mutt/1.3.15i From: straka@chem.helsinki.fi (Michal Straka) Dear CCLer's, does someone know how to supress the basis set linear dependence check in NBO calculations in g98, Rev A.7 ? Michal PS: INPUT: #P density=current pop(nbo) geom=allcheck Chkbas guess(read,only) OUT: ... 8 N -0.175840 9 O -0.331635 10 C 0.154933 11 N -0.175840 Sum of Mulliken charges= 0.00000 N-N= 9.858777439777D+02 E-N=-4.677077501125D+03 KE= 8.814346163309D+02 Symmetry A1 KE= 4.121510479750D+02 Symmetry A2 KE= 3.509190347142D+01 Symmetry B1 KE= 1.400236249185D+02 Symmetry B2 KE= 2.941680399660D+02 Leave Link 601 at Thu Sep 6 16:37:03 2001, MaxMem= 1000000000 cpu: 11.1 (Enter /v/irix65_mips64/appl/chem/gaussian/G98RevA.7/g98/l607.exe) NBO cannot handle linearly dependant basis sets. Leave Link 607 at Thu Sep 6 16:37:04 2001, MaxMem= 1000000000 cpu: 0.0 (Enter /v/irix65_mips64/appl/chem/gaussian/G98RevA.7/g98/l9999.exe) .... -- I----------------------------------------------------------------------------I I Michal Straka Telephone: 358-9-191 50173 I I Department of Chemistry Secretary: 358-9-191 50170 I I P.O.B. 55 (A.I. Virtasen aukio 1) FAX: 358-9-191 50169 I I FIN-00014 Helsinki E-mail: straka@chem.helsinki.fi I I Finland http://www.chem.helsinki.fi/~straka I I----------------------------------------------------------------------------I From chemistry-request@server.ccl.net Thu Sep 6 11:26:13 2001 Received: from qtp.ufl.edu ([128.227.89.3]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86FQCM11676 for ; Thu, 6 Sep 2001 11:26:12 -0400 Received: from pc1 (pc1 [128.227.192.187]) by qtp.ufl.edu (8.9.1a/8.9.1) with SMTP id LAA14383; Thu, 6 Sep 2001 11:26:09 -0400 (EDT) Message-ID: <00c801c136e9$21aa3fd0$bbc0e380@qtp.ufl.edu> From: "Stefan Fau" To: "Denny" Cc: "CCL - all" References: <200109060440.f864eWU05575@mail.ihep.ac.cn> Subject: Re: CCL:how to deal with the keyword line is too long for g98? Date: Thu, 6 Sep 2001 11:32:24 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MIMEOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hi Denny, VI displays a very long line in two or more lines, but it is actually just one line. (You can see that by moving the cursor to the end of the first line and then moving right: The cursor will move to the beginning of the next line. This does not work for two separate lines.) This very long line is also the source of the trouble. In G9x, input lines are restricted to some number of characters, 72 or 80 or some number like that. Everything after that is ignored. But the "command line" is not just one line. It is terminated by the following empty line. Just split your too long command line into two or more separate lines and everything will be read. Stefan ______________________________________________________________________ Dr. Stefan Fau | fau@qtp.ufl.edu Quantum Theory Project | (352) 392-6714 University of Florida Gainesville, FL 32611-8435 From chemistry-request@server.ccl.net Thu Sep 6 10:06:00 2001 Received: from smtp8.jaring.my ([61.6.32.58]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86E5wM10025 for ; Thu, 6 Sep 2001 10:05:58 -0400 Received: from bigfoot.com (j52.ptl47.jaring.my [161.142.194.66]) by smtp8.jaring.my (8.11.4/8.11.4) with ESMTP id f86E5Mc14598 for ; Thu, 6 Sep 2001 22:05:39 +0800 (MYT) Message-ID: <3B97832A.491EA70F@bigfoot.com> Date: Thu, 06 Sep 2001 22:07:38 +0800 From: "Rowyna K." X-Mailer: Mozilla 4.75 [en] (Win98; U) X-Accept-Language: en,pdf MIME-Version: 1.0 To: CCL Subject: ligand binds one site effects the other? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I wonder if there is anybody who can help in my search for an answer. I work with a protein which binds to six ligands on six sites and I am wondering how I can find out if there is some cooperative effect when the ligands bind or not (computationally). Since the protein is kept rigid during docking precedure, I am left wondering how I might know if there are changes happening in the other sites. I am hoping that if anybody who is working on something similar can share some knowledge and advise. I think by running MD, i might be able to find some answers but I have not started yet. I would like know if there are other ways or if I'm wrong, what is the correct method? Any reference to literature would be helpful as well. Thank you all for you time and sincerely hope somebody will be able to share their opinion. Regards, Rowyna K. From chemistry-request@server.ccl.net Thu Sep 6 13:42:58 2001 Received: from web13805.mail.yahoo.com ([216.136.175.15]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f86HgvM14944 for ; Thu, 6 Sep 2001 13:42:57 -0400 Message-ID: <20010906174256.60593.qmail@web13805.mail.yahoo.com> Received: from [129.120.42.13] by web13805.mail.yahoo.com via HTTP; Thu, 06 Sep 2001 10:42:56 PDT Date: Thu, 6 Sep 2001 10:42:56 -0700 (PDT) From: Wang Xuelin Subject: question on Gauss98 output To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello: When I run a frequency calculation job by using Gauss98( B3LYP/cc-pcV5Z for ccl), I met a problem. This is a new error message for me. the error message is: "Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 23 NElCor= 0 Integral= 0.00000 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr/local/apps/chemistry/g98a9/g98/l502.exe." I look forward to receiving reply from experts familiar with gauss98 and DFT. your kind assistance will be highly appreciated. Thanks Xuelin Wang Dept. of Chemistry University of North Texas. xuelinw@yahoo.com __________________________________________________ Do You Yahoo!? Get email alerts & NEW webcam video instant messaging with Yahoo! Messenger http://im.yahoo.com From chemistry-request@server.ccl.net Thu Sep 6 15:30:45 2001 Received: from bif1.creighton.edu (IDENT:root@[147.134.148.5]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86JUjM16973 for ; Thu, 6 Sep 2001 15:30:45 -0400 Received: from bif1.creighton.edu (IDENT:vasz@localhost [127.0.0.1]) by bif1.creighton.edu (8.11.2/8.11.2) with ESMTP id f86JTVg04187 for ; Thu, 6 Sep 2001 14:29:31 -0500 Message-ID: <3B97CE9A.4010006@bif1.creighton.edu> Date: Thu, 06 Sep 2001 14:29:30 -0500 From: Sandor Lovas Reply-To: vasz@bif1.creighton.edu Organization: Creighton University User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:0.9.3) Gecko/20010803 X-Accept-Language: en-us MIME-Version: 1.0 To: chemistry@ccl.net Subject: fast ethernet versus myrinet Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hello, I want to upgrade my existing linux cluster (or bying new nodes) and I wonder if anyone have experience in running GROMACS or other parallel MD using the myrinet interconnect technology. Best regards, Sandor -- ____________________________________________________________________________________ Sandor Lovas, Assistant Professor Phone: 402-280-5753 Department of Biomedical Sciences Fax: 402-280-2690 Creighton University http://bif1.creighton.edu 2500 California Plaza, Omaha, NE 68178, USA From chemistry-request@server.ccl.net Thu Sep 6 18:33:36 2001 Received: from sd.accelrys.com ([146.202.0.254]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86MX5M20454 for ; Thu, 6 Sep 2001 18:33:35 -0400 Received: (from jnauss@localhost) by sd.accelrys.com (8.11.0/8.11.0) id f86MZsI07918 for chemistry@ccl.net; Thu, 6 Sep 2001 15:35:54 -0700 Received: from jnauss1-pc.accelrys.com (jnauss1-pc.sd.accelrys.com [172.30.51.68]) by sd.accelrys.com (8.11.0/8.11.0) with ESMTP id f86MZrk07909 for ; Thu, 6 Sep 2001 15:35:53 -0700 Message-Id: <5.1.0.14.0.20010906152824.042d8650@sparky2.sd.accelrys.com> X-Sender: jnauss@sparky2.sd.accelrys.com X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Thu, 06 Sep 2001 15:29:32 -0400 To: chemistry@ccl.net From: Jeff Nauss Subject: Accelrys Customer Training on Macromolecular X-ray Structure Determination Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Accelrys Inc. will be holding a 2-day "Macromolecular X-ray Structure Determination Workshop" at the SGI facility in Mt. View, CA, on Nov 6-7. This workshop is designed for x-ray crystallographers who wish to be more effective with the Accelrys software for structure determination. The workshop will encompass Accelrys' principal software tools for protein crystallography; from model building to structure refinement and validation. The QUANTA and CNX user interfaces will be used with an emphasis on efficient use of the software. During this two-day workshop, the following topics will be presented. After each lecture, an extended discussion/hands-on session will give attendees the opportunity to try out new strategies and methodologies and to discuss their own applications with scientists from Accelrys. De-novo electron density map interpretation: bones skeletonization and C-alpha atoms tracing Automated protein model building and refinement Automated ligand fitting in protein-ligand complexes using electron density maps Solvent placement Structure refinement using CNX interface of QUANTA Structure validation Phasing X-ray data using Molecular replacement in CNX Structure refinement using CNX No experience with molecular modeling is required; however, experience in x-ray crystallography is essential. Fees for the 2-day course are $1000 commercial, $500 government, and $400 academic. The workshop will be limited to 12 participants. Please note that on June 1, MSI, Synopsys, Oxford Molecular, and GCG became Accelrys. Further detailed information about this and other Accelrys training workshops, as well as on-line course registration, can be found at Accelrys' website (http://www.accelrys.com/training/lifesci/index.html). Please do not hesitate to contact us should you have any questions. Thank you very much. Jeffrey L. Nauss 858-799-5555 Chris Arzt 858-799-5340 -- Jeffrey L. Nauss, PhD Phone: (858) 799-5555 Life Science Customer Training Fax: (858) 799-5100 Accelrys E-mail: jnauss@accelrys.com 9685 Scranton Road http://www.accelrys.com/training/lifesci/ San Diego, CA 92121-3752 On June 1, MSI, Synopsys, Oxford Molecular, and GCG became Accelrys. Accelrys is a subsidiary of Pharmacopeia, Inc. From chemistry-request@server.ccl.net Thu Sep 6 18:38:39 2001 Received: from research.dfci.harvard.edu ([155.52.50.28]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f86MccM20594 for ; Thu, 6 Sep 2001 18:38:38 -0400 Received: from [155.52.18.51] (account reche HELO research.dfci.harvard.edu) by research.dfci.harvard.edu (CommuniGate Pro SMTP 3.5b3) with ESMTP-TLS id 521625 for chemistry@ccl.net; Thu, 06 Sep 2001 18:35:52 -0400 Sender: par@ccl.net Message-ID: <3B97FB0A.585F662F@research.dfci.harvard.edu> Date: Thu, 06 Sep 2001 18:39:07 -0400 From: Pedro A Reche Gallardo Reply-To: reche@research.dfci.harvard.edu Organization: Dana-Farber Cancer Institute X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: HELP WITH COMPLEMENTARY SURFACES Content-Type: multipart/alternative; boundary="------------4DEFB40943FA50D3DA67DAFC" --------------4DEFB40943FA50D3DA67DAFC Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit HI All, I am interested in getting a measure of the complementarily of a protein surface. I was trying to use a program named "SC" however I could not compile the space.f and ms.f modules of the sc package (f77 -O X.f failed) in my computer (Indigo2 R10000 running IRIX 6.5). So, if someone has successfully compile this software in a similar machine I would love to know how. I would also be interested to hear about alternative software and/or ways to do this job. Thanks in advance for your positive consideration. Regards, Pedro Reche -- *************************************************************************** PEDRO a. RECHE gallardo, pHD TL: 617 632 3824 Scientist, Mol.Immnunol.Foundation, FX: 617 632 3351 Dana-Farber Cancer Institute, EM: reche@research.dfci.harvard.edu Harvard Medical School, EM: reche@mifoundation.org 44 Binney Street, D610C, URL: http://www.reche.org Boston, MA 02115 *************************************************************************** --------------4DEFB40943FA50D3DA67DAFC Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit HI All, I am interested in getting a measure of the complementarily of a protein surface. I was trying to use a program named "SC" however I could not compile the  space.f and ms.f modules of the sc package (f77 -O X.f failed)  in my computer (Indigo2 R10000 running IRIX 6.5).   So, if someone has successfully compile this software in a similar machine I would love to know how.  I would also be interested to hear about alternative software and/or ways to do this job.
Thanks in advance for your positive consideration.
Regards,

Pedro Reche 

-- 
***************************************************************************
PEDRO a. RECHE gallardo, pHD            TL: 617 632 3824                                                 
Scientist, Mol.Immnunol.Foundation,     FX: 617 632 3351
Dana-Farber Cancer Institute,           EM: reche@research.dfci.harvard.edu
Harvard Medical School,                 EM: reche@mifoundation.org              
44 Binney Street, D610C,                URL: http://www.reche.org               
Boston, MA 02115                                
***************************************************************************
  --------------4DEFB40943FA50D3DA67DAFC--