From fdeprof@is1.vub.ac.be Tue Nov 22 02:13:48 1994 Received: from rc29 for fdeprof@is1.vub.ac.be by www.ccl.net (8.6.9/930601.1506) id BAA05339; Tue, 22 Nov 1994 01:54:21 -0500 Received: from rc1 by rc29 (8.6.8.1/2.24.ap) id IAA24262; Tue, 22 Nov 1994 08:07:21 +0100 Received: from is1e.vub.ac.be by rc1 (8.6.8.1/2.24.ap) id HAA17438; Tue, 22 Nov 1994 07:55:55 +0100 Received: from sterfpmc207.vub.ac.be by is1e.vub.ac.be (5.61/BFUCC-920211) id AA03676; Tue, 22 Nov 94 07:52:25 +0100 Date: Tue, 22 Nov 94 07:52:25 +0100 Message-Id: <9411220652.AA03676@is1e.vub.ac.be> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: fdeprof@is1.vub.ac.be Subject: summary sodalite cage Hi all, Some weeks ago, I posted the message : "I'm looking for coordinates of the sodalite cage and (if possible) other structural units in zeolite type systems for the use in quantum chemical calculations. Is there anyone who could share this information with me ? I will summarize for the net." This were the answers I received (Sorry for the long interval between the posting and the summary) : -------------------------------------------------------------------------- 1. From jxh@biosym.com (Joerg Hill) Hi Frank, I have done some quantum chemical calculations on zeolite structural units (including the sodalite cage; J.-R. Hill and J. Sauer, J. Phys. Chem., 1994, 98, 1238). Here are the DZP(Si,H)/TZP(O) optimized coordinates (the cage is terminated by H). ------------------------------- sodalite.car ----------------------------------- 4.26248187045149 .00000000000000 8.47411357122116 si .00000000000000 4.26248187045148 8.47411357122116 si -4.26248187045149 .00000000000000 8.47411357122116 si .00000000000000 -4.26248187045149 8.47411357122116 si 8.47411357122116 4.26248187045149 .00000000000000 si 8.47411357122116 .00000000000000 4.26248187045149 si 8.47411357122116 -4.26248187045149 .00000000000000 si 8.47411357122116 .00000000000000 -4.26248187045149 si -4.26248187045148 8.47411357122116 .00000000000000 si .00000000000000 8.47411357122116 4.26248187045149 si 4.26248187045149 8.47411357122116 .00000000000000 si .00000000000000 8.47411357122116 -4.26248187045149 si -8.47411357122116 -4.26248187045148 .00000000000000 si -8.47411357122116 .00000000000000 4.26248187045149 si -8.47411357122116 4.26248187045149 .00000000000000 si -8.47411357122116 .00000000000000 -4.26248187045149 si 4.26248187045148 -8.47411357122116 .00000000000000 si .00000000000000 -8.47411357122116 4.26248187045149 si -4.26248187045149 -8.47411357122116 .00000000000000 si .00000000000000 -8.47411357122116 -4.26248187045149 si .00000000000000 4.26248187045148 -8.47411357122116 si 4.26248187045149 .00000000000000 -8.47411357122116 si .00000000000000 -4.26248187045149 -8.47411357122116 si -4.26248187045149 .00000000000000 -8.47411357122116 si 2.46344202815581 2.46344202815581 8.55474340250725 o -2.46344202815581 2.46344202815581 8.55474340250725 o -2.46344202815581 -2.46344202815581 8.55474340250725 o 2.46344202815581 -2.46344202815581 8.55474340250725 o 8.55474340250725 2.46344202815581 2.46344202815581 o 8.55474340250725 -2.46344202815581 2.46344202815581 o 8.55474340250725 -2.46344202815581 -2.46344202815581 o 8.55474340250725 2.46344202815581 -2.46344202815581 o -2.46344202815581 8.55474340250725 2.46344202815581 o 2.46344202815581 8.55474340250725 2.46344202815581 o 2.46344202815581 8.55474340250725 -2.46344202815581 o -2.46344202815581 8.55474340250725 -2.46344202815581 o -8.55474340250725 -2.46344202815581 2.46344202815581 o -8.55474340250725 2.46344202815581 2.46344202815581 o -8.55474340250725 2.46344202815581 -2.46344202815581 o -8.55474340250725 -2.46344202815581 -2.46344202815581 o 2.46344202815581 -8.55474340250725 2.46344202815581 o -2.46344202815581 -8.55474340250725 2.46344202815581 o -2.46344202815581 -8.55474340250725 -2.46344202815581 o 2.46344202815581 -8.55474340250725 -2.46344202815581 o 2.46344202815581 2.46344202815581 -8.55474340250725 o 2.46344202815581 -2.46344202815581 -8.55474340250725 o -2.46344202815581 -2.46344202815581 -8.55474340250725 o -2.46344202815581 2.46344202815581 -8.55474340250725 o 5.96225421097381 .00000000000000 5.96225421097381 o .00000000000000 5.96225421097381 5.96225421097381 o -5.96225421097381 .00000000000000 5.96225421097381 o .00000000000000 -5.96225421097381 5.96225421097381 o 5.96225421097381 5.96225421097381 .00000000000000 o 5.96225421097381 -5.96225421097381 .00000000000000 o 5.96225421097381 .00000000000000 -5.96225421097381 o -5.96225421097381 5.96225421097381 .00000000000000 o .00000000000000 5.96225421097381 -5.96225421097381 o -5.96225421097381 -5.96225421097381 .00000000000000 o -5.96225421097381 .00000000000000 -5.96225421097381 o .00000000000000 -5.96225421097381 -5.96225421097381 o 6.16861312564238 .00000000000000 10.87623055509236 o .00000000000000 6.16861312564238 10.87623055509237 o -6.16861312564238 .00000000000000 10.87623055509236 o .00000000000000 -6.16861312564238 10.87623055509236 o 10.87623055509236 6.16861312564238 .00000000000000 o 10.87623055509236 .00000000000000 6.16861312564238 o 10.87623055509236 -6.16861312564238 .00000000000000 o 10.87623055509236 .00000000000000 -6.16861312564238 o -6.16861312564238 10.87623055509236 .00000000000000 o .00000000000000 10.87623055509236 6.16861312564238 o 6.16861312564238 10.87623055509236 .00000000000000 o .00000000000000 10.87623055509236 -6.16861312564238 o -10.87623055509236 -6.16861312564238 .00000000000000 o -10.87623055509236 .00000000000000 6.16861312564238 o -10.87623055509236 6.16861312564238 .00000000000000 o -10.87623055509236 .00000000000000 -6.16861312564238 o 6.16861312564238 -10.87623055509237 .00000000000000 o .00000000000000 -10.87623055509236 6.16861312564238 o -6.16861312564239 -10.87623055509236 .00000000000000 o .00000000000000 -10.87623055509236 -6.16861312564238 o .00000000000000 6.16861312564238 -10.87623055509237 o 6.16861312564238 .00000000000000 -10.87623055509236 o .00000000000000 -6.16861312564238 -10.87623055509236 o -6.16861312564238 .00000000000000 -10.87623055509236 o 5.53602640599796 .00000000000000 12.54436774570000 h .00000000000000 5.53602640599796 12.54436774570000 h -5.53602640599796 .00000000000000 12.54436774570000 h .00000000000000 -5.53602640599796 12.54436774569999 h 12.54436774570000 5.53602640599796 .00000000000000 h 12.54436774570000 .00000000000000 5.53602640599796 h 12.54436774570000 -5.53602640599796 .00000000000000 h 12.54436774570000 .00000000000000 -5.53602640599796 h -5.53602640599796 12.54436774570000 .00000000000000 h .00000000000000 12.54436774570000 5.53602640599796 h 5.53602640599796 12.54436774570000 .00000000000000 h .00000000000000 12.54436774570000 -5.53602640599796 h -12.54436774570000 -5.53602640599796 .00000000000000 h -12.54436774570000 .00000000000000 5.53602640599796 h -12.54436774570000 5.53602640599796 .00000000000000 h -12.54436774570000 .00000000000000 -5.53602640599796 h 5.53602640599796 -12.54436774570000 .00000000000000 h .00000000000000 -12.54436774570000 5.53602640599796 h -5.53602640599796 -12.54436774569999 .00000000000000 h .00000000000000 -12.54436774570000 -5.53602640599796 h .00000000000000 5.53602640599796 -12.54436774570000 h 5.53602640599796 .00000000000000 -12.54436774570000 h .00000000000000 -5.53602640599796 -12.54436774569999 h -5.53602640599796 .00000000000000 -12.54436774570000 h ---------------------------------- EOF ----------------------------------------- The coordinates are in atomic units. I hope this helps. Joerg-R. Hill -------------------------------------------------------------------------- 2. From fh@qc.ag-berlin.mpg.de (Frank Haase) Hi frank, i can provide you with the cartesian coordinates of a sodalite cage saturated with OH groups and SCF/DZP optimized (see Hill, Sauer, JPC 1994, (98), 1238). so if you're interested e-mail me and i'll send you the coords. frank haase -------------------------------------------------------------------------- 3. From latour@telemann.scf.fundp.ac.be first: sodalite structure 8.890 8.890 8.890 90.0 90.0 90.0 Si1 0.25 0.5 0.0 Al1 0.25 0.0 0.5 O1 0.1397 0.1506 0.4399 P-43n (No. 218) 24 operators 1. 0. 0. 0. 1. 0. 0. 0. 1. 0.00000 0.00000 0.00000 -1. 0. 0. 0. -1. 0. 0. 0. 1. 0.00000 0.00000 0.00000 -1. 0. 0. 0. 1. 0. 0. 0. -1. 0.00000 0.00000 0.00000 1. 0. 0. 0. -1. 0. 0. 0. -1. 0.00000 0.00000 0.00000 0. 0. 1. 1. 0. 0. 0. 1. 0. 0.00000 0.00000 0.00000 0. 0. 1. -1. 0. 0. 0. -1. 0. 0.00000 0.00000 0.00000 0. 0. -1. -1. 0. 0. 0. 1. 0. 0.00000 0.00000 0.00000 0. 0. -1. 1. 0. 0. 0. -1. 0. 0.00000 0.00000 0.00000 0. 1. 0. 0. 0. 1. 1. 0. 0. 0.00000 0.00000 0.00000 0. -1. 0. 0. 0. 1. -1. 0. 0. 0.00000 0.00000 0.00000 0. 1. 0. 0. 0. -1. -1. 0. 0. 0.00000 0.00000 0.00000 0. -1. 0. 0. 0. -1. 1. 0. 0. 0.00000 0.00000 0.00000 0. 1. 0. 1. 0. 0. 0. 0. 1. 0.50000 0.50000 0.50000 0. -1. 0. -1. 0. 0. 0. 0. 1. 0.50000 0.50000 0.50000 0. 1. 0. -1. 0. 0. 0. 0. -1. 0.50000 0.50000 0.50000 0. -1. 0. 1. 0. 0. 0. 0. -1. 0.50000 0.50000 0.50000 1. 0. 0. 0. 0. 1. 0. 1. 0. 0.50000 0.50000 0.50000 -1. 0. 0. 0. 0. 1. 0. -1. 0. 0.50000 0.50000 0.50000 -1. 0. 0. 0. 0. -1. 0. 1. 0. 0.50000 0.50000 0.50000 1. 0. 0. 0. 0. -1. 0. -1. 0. 0.50000 0.50000 0.50000 0. 0. 1. 0. 1. 0. 1. 0. 0. 0.50000 0.50000 0.50000 0. 0. 1. 0. -1. 0. -1. 0. 0. 0.50000 0.50000 0.50000 0. 0. -1. 0. 1. 0. -1. 0. 0. 0.50000 0.50000 0.50000 0. 0. -1. 0. -1. 0. 1. 0. 0. 0.50000 0.50000 0.50000 I. Hassan and H. D. Grundy, Acta Cryst., C39, 3-5 (1983). second: adjacency matrix of sodalite cage 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 this is the adjacency matrix, it should be a truncated octaedron (please check it, I may have mistyped some item(s) !). This graph represents only the T atoms connectivity. Thibaud Latour -------------------------------------------------------------------------- 4. From iyer@moe.che.uc.EDU (Karthik Iyer) Hi, Enclosed you will find a list of cartesian coordinates for the sodalite unit cell. There are 12 Si and 24 O atoms in the cubic unit cell with a=8.91angstroms. The first 12 refer to the Si atoms( charge of +4) and the nnext 24 to oxygens. Hope this helps. .25d0 .50d0 0.d0 4.d0 0.d0 .25d0 .50d0 4.d0 .50d0 0.d0 .25d0 4.d0 .25d0 0.d0 .50d0 4.d0 .50d0 .25d0 0.d0 4.d0 0.d0 .50d0 .25d0 4.d0 .75d0 0.d0 .5d0 4.d0 .5d0 .75d0 0.d0 4.d0 0.d0 .5d0 .75d0 4.d0 .75d0 .5d0 0.d0 4.d0 0.d0 .75d0 .5d0 4.d0 .5d0 0.d0 .75d0 4.d0 .142d0 .142d0 .440d0 -2.d0 .440d0 .142d0 .142d0 -2.d0 .142d0 .440d0 .142d0 -2.d0 .858d0 .142d0 .560d0 -2.d0 .560d0 .142d0 .858d0 -2.d0 .858d0 .440d0 .858d0 -2.d0 .142d0 .858d0 .560d0 -2.d0 .440d0 .858d0 .858d0 -2.d0 .142d0 .560d0 .858d0 -2.d0 .858d0 .858d0 .440d0 -2.d0 .560d0 .858d0 .142d0 -2.d0 .858d0 .560d0 .142d0 -2.d0 .642d0 .642d0 .940d0 -2.d0 .940d0 .642d0 .642d0 -2.d0 .642d0 .940d0 .642d0 -2.d0 .358d0 .642d0 .060d0 -2.d0 .060d0 .642d0 .358d0 -2.d0 .358d0 .940d0 .358d0 -2.d0 .642d0 .358d0 .060d0 -2.d0 .940d0 .358d0 .358d0 -2.d0 .642d0 .060d0 .358d0 -2.d0 .358d0 .358d0 .940d0 -2.d0 .060d0 .358d0 .642d0 -2.d0 .358d0 .060d0 .642d0 -2.d0 Karthik A. Iyer -------------------------------------------------------------------------- Many thanks to all the People who responded to my posting, also the people not mentioned in this summary. Frank From ungsik@radon.sait.samsung.co.kr Tue Nov 22 06:13:51 1994 Received: from han.hana.nm.kr for ungsik@radon.sait.samsung.co.kr by www.ccl.net (8.6.9/930601.1506) id FAA06659; Tue, 22 Nov 1994 05:46:05 -0500 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA00300; Tue, 22 Nov 94 19:01:50 KST Received: from radon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA10366; Tue, 22 Nov 94 19:09:56 KST Received: by radon.sait.samsung.co.kr (931110.SGI/920502.SGI) for @saitgw.sait.samsung.co.kr:CHEMISTRY@ccl.net id AA10901; Tue, 22 Nov 94 19:09:15 +0900 Date: Tue, 22 Nov 94 19:09:15 +0900 From: ungsik@radon.sait.samsung.co.kr (Ungsik Yu) Message-Id: <9411221009.AA10901@radon.sait.samsung.co.kr> To: CHEMISTRY@ccl.net Subject: Ti/Zr atom force field About two weeks ago I asked about the force field parameters for Ti and Zr atoms. Followings are the summary of reply I received. ########################################################################## >From lohrenz@zinc.chem.ucalgary.ca Thu Nov 10 02:04:40 1994 Hi Ungsik, I am interested in this as well. Could you send me the references you got? There is a AMBER-set by Hoeweler and Erker: U. Hoeweler, R. Mohr, M. Knickmeier, G. Erker, Organometallics 1994, 13, 2380-2390. John email: lohrenz@zinc.chem.ucalgary.ca ########################################################################## >From aholder@CCTR.UMKC.EDU Thu Nov 10 10:01:56 1994 Dear Dr. Yu, Our SAM1 method will soon be available for the transition metals you mention. Our interface includes the ligands that you mention as pre- minimized AM1 structures which can easily be constructed into the molecules you are intertested in. I will send you a brochure abbout AMPAC. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER President, Semichem Semichem, Inc. || Internet Addr: aholder@vax1.umkc.edu 7128 Summit || Phone Number: (913) 268-3271 Shawnee, KS, 66216 || FAX Number: (913) 268-3445 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= ########################################################################## >From liese@jolt.mpx.com.au Thu Nov 10 15:59:34 1994 The new esff forcefield contains parameters for Ti and Zr - please see the 235 release notes regards Anneliese Palmer Biosym, Australia ########################################################################## Dr. Warren J. Hehre at Dept. of Chemistry, Univ. of California, Irvine and Wavefunctions, Inc said their SPARTAN package has AM1(tm), PM3(tm) parameters for Ti, and Zr atoms. One person at Cray said that they have paramters for the stretching modes. ########################################################################## I wish to express my gratitude to people who answered me. Ungsik Yu. ---------------------------------------------------------------- Ungsik Yu, Ph.D. ungsik@radon.sait.samsung.co.kr Samsung Adv. Inst. Tech. P.O. Box 111, Suwon, 440-600, KOREA Tel: 82-331-280-8255 Fax: 82-331-280-9158 ---------------------------------------------------------------- From Thomas.Bally@unifr.ch Tue Nov 22 10:13:59 1994 Received: from swifr9 for Thomas.Bally@unifr.ch by www.ccl.net (8.6.9/930601.1506) id JAA09216; Tue, 22 Nov 1994 09:36:04 -0500 Received: from sgpch1.unifr.ch by swifr9 with SMTP (PP); Tue, 22 Nov 1994 15:35:56 +0100 Received: from mtalk1_rep5_per_a1.unifr.ch by sgpch1.unifr.ch via SMTP (940715.SGI.52/920502.SGI.AUTO) for @mailserver1.unifr.ch:chemistry@ccl.net id AA28857; Tue, 22 Nov 94 15:34:37 +0100 Message-Id: <9411221434.AA28857@sgpch1.unifr.ch> X-Sender: bally@sgpch1.unifr.ch Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 22 Nov 1994 15:37:19 +0100 To: chemistry@ccl.net From: Thomas.Bally@unifr.ch (Thomas Bally) Subject: open-shell force fields Dear Netters, we are attempting to fit force fields of open-shell species (triplet carbenes, radicals, radical ions) starting from Hessians computed by some quantum chemical procedure and we face the problem that UHF and ROHF often give *very* different valence force fields (in spite of the fact that the geometries often do not differ that much). In cases of large values, we wish to avoid UMP2 and the available R(O)MP2 codes (Cadpac, Aces) often give us nonsensical results. Is anyone aware of any systematic studies which have been conducted to assess the reliability of ROHF vs. UHF (or any other methods such as DFT) for force fields or vibrational frequencies of open-shell species? Please reply to my personal e-mail address, I will post a summary to the net if I get any useful hints. Thanks for your help! thomas *-------------------------------------------------------------------------* | Prof. Thomas Bally | E-mail: Thomas.Bally@unifr.ch | | Institute for Physical Chemistry | | | University of Fribourg | | | Perolles | Tel: 011-41-37 826 489 | | CH-1700 FRIBOURG | FAX: 011-41-37 826 488 | | Switzerland | | *-------------------------------------------------------------------------* From rs0thp@rohmhaas.com Tue Nov 22 11:13:57 1994 Received: from monte.br.rohmhaas.com for rs0thp@rohmhaas.com by www.ccl.net (8.6.9/930601.1506) id KAA10052; Tue, 22 Nov 1994 10:24:09 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA28409; Tue, 22 Nov 1994 10:17:37 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9411221517.AA28409@monte.br.rohmhaas.com> Subject: RE: CCL:DEFECTIVE PENTIUM FPU'S To: chemistry@ccl.net Date: Tue, 22 Nov 1994 10:17:37 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 431 Dear Pentium testers and wanna-bes, Will the test "Z=X-(X/Y)*Y = 256, FOR X=4195835 AND Y=3145727, supposed to be 0" work from excel 5.0 or will I have to get a fortran compiler? if so, can you uuencode an small program that I could use >from DOS 6.22 to "test" pentiums? -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From zhou@chem.columbia.edu Tue Nov 22 15:13:55 1994 Received: from cucbs.chem.columbia.edu for zhou@chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id OAA15257; Tue, 22 Nov 1994 14:36:01 -0500 From: Received: from quito.chem.columbia.edu by cucbs.chem.columbia.edu with SMTP id AA12258 (5.65c/IDA-1.4.4 for ); Tue, 22 Nov 1994 14:40:13 -0500 Received: by quito.chem.columbia.edu (AIX 3.2/UCB 5.64/4.03) id AA27975; Tue, 22 Nov 1994 14:13:47 -0500 Date: Tue, 22 Nov 1994 14:13:47 -0500 Message-Id: <9411221913.AA27975@quito.chem.columbia.edu> To: CHEMISTRY@ccl.net Subject: FMM code Hello. How are you. We are doing molecular dynamics of protein using MD with Multiple-Time-Step Algorithm (RESPA). Now, we hope to include Fast-Multiple-Method (FMM) in our electrostatic calculations. Does anyone have a free code for FMM subroutine or know where to get one? Or, does anyone have interest to collaborate with us to write a particular subroutine for the software we are using, MacroModel. Ruhong (Richard) Zhou Prof. B. J. Berne's group Dept. of Chem. & Center for Biomol. Simul. Columbia University, NY 10027 Tel: 212-854-5650 email: zhou@nile.chem.columbia.edu From hyper@sentex.net Tue Nov 22 17:14:00 1994 Received: from granite.sentex.net for hyper@sentex.net by www.ccl.net (8.6.9/930601.1506) id RAA17604; Tue, 22 Nov 1994 17:01:16 -0500 Received: (from hyper@localhost) by granite.sentex.net (8.6.9/8.6.9) id NAA04488; Tue, 22 Nov 1994 13:02:58 -0800 Received: by hyper.hyper.com.hyper.com (920330.SGI/890607.SGI) (for ccl.net!chemistry) id AA13122; Tue, 22 Nov 94 16:28:25 -0500 Date: Tue, 22 Nov 94 16:28:25 -0500 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9411222128.AA13122@hyper.hyper.com.hyper.com> To: , chemistry@ccl.net Subject: Re: CCL:program for calculating nuclear shielding Bih-Yaw Jin writes: > Hi, > > I'm looking for information on the program for calculating nuclear > shielding by means of the CNDO or INDO method. Any pointers, would be > much appreciated. Please reply to my email address at > jin@isotope.ch.ntu.edu.tw. > > Thanks, > Bih-Yaw Jin The HyperNMR program from Hypercube uses reparameterized CNDO or INDO to calculate nuclear shielding, as well as spin-spin coupling constants. Accuracy is improved, at the expense of parameterization difficulty and loss of generality, by borrowing the idea of atom types from molecular mechanics. Thus, for example, instead of using the same parameters for all carbons, different parameters are used depending on the chemical environment of the carbon. For product information about HyperNMR send email to info@hyper.com. For questions on details of the science developed and implemented in HyperNMR, please send email to Yufei Guo . Cheers, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From lrbu00@xd88.kodak.com Tue Nov 22 18:15:15 1994 Received: from Kodak.COM for lrbu00@xd88.kodak.com by www.ccl.net (8.6.9/930601.1506) id SAA18290; Tue, 22 Nov 1994 18:10:05 -0500 From: Received: from euler.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA10190; Tue, 22 Nov 94 15:28:42 -0500 Reply-To: lrbu00@xd88.kodak.com Received: from xd88.kodak.com by euler.kodak.com via SMTP (931110.SGI/931108.SGI.ANONFTP) for @kodakr.Kodak.COM:CHEMISTRY@ccl.net id AA14099; Tue, 22 Nov 94 13:56:48 -0500 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA12575; Tue, 22 Nov 1994 13:47:18 -0500 Date: Tue, 22 Nov 1994 13:47:18 -0500 Message-Id: <9411221347.ZM15133@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: CHEMISTRY@ccl.net Subject: PENTIUM GLITCH Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 NETTERS: 1) THE REPORT OF THE GLITCH WE REPORTED YESTERDAY ORIGINATED FROM CLEVE MOLER AT MATHWORKS. 2) YESTERDAY WE VERIFIED IT USING REAL*8 WITH A WATCOM COMPILER. 3) TODAY I VERIFIED IT USING THE CALCULATOR IN WINDOWS/ACCESSORIES! REGARDS... -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 --