From boegel@chemie.th-merseburg.dbp.de Mon Mar 1 16:25:19 1993 Date: Mon, 1 Mar 1993 15:25:19 +0100 From: boegel@chemie.th-merseburg.dbp.de Message-Id: <930301152518*/S=boegel/OU=chemie/PRMD=TH-MERSEBURG/ADMD=DBP/C=DE/@MHS> To: CHEMISTRY@ccl.net, newton@bscf.uga.edu Subject: RE benson's Rule ------------------------------ Start of body part 1 ------------------------------ Start of body part 2 Dear CC- users, 1.3.1993 GARY NEWTON asked : "Do any programs exist which estimate thermochemical values from an input structure diagram using Benson's additivity rules (or any other scheme)? Gary Newton UGa E-MAIL newton@bscf.uga.edu" Yes. We wrote a PC-program for handling chemical structures from a mouse- drawn structural formula with automatic generation of the Connection Table. From this CT we are able to calculate a lot of topological Indices. Up to now the BENSON's schema to predict the Heat of Formation and the Heat Capacity is included. At the moment the structural para- meters for hydrocarbons are implemented. More information from: Horst Boegel: boegel@chemie.th-merseburg.dbp.de or phone: +3461 46 2127 (Germany) --- ------------------------------ End of body part 2 From h.rzepa@ic.ac.uk Mon Mar 1 08:18:51 1993 Message-Id: <9303011319.AA05506@cscmgb.cc.ic.ac.uk> Date: Mon, 1 Mar 1993 13:18:32 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: MOPAC6.0 >Hi everyone > >Does somebody knows if there is a public domain version of MOPAC6.0 >for Silicon Graphics? > > Thanks > Hanoch Senderowitz MOPAC 7 has just been released. I did the beta testing on SGI, so I know a version exists! Jimmy Stewart is handling ALL releases, ie it will NOT be posted in bulletin boards Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From h.rzepa@ic.ac.uk Mon Mar 1 08:19:35 1993 Message-Id: <9303011320.AA05538@cscmgb.cc.ic.ac.uk> Date: Mon, 1 Mar 1993 13:19:27 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: CACHE ON THE MACINTOSH >From: WINNIE::HARMON 28-FEB-1993 12:21:17.80 >To: GW::"chemistry@ccl.net" >CC: HARMON >Subj: CACHE ON THE MACINTOSH > >TO FELLOW NETTERS: HAS ANYONE OUT THERE USED CACHE ON THE MAC IN A TEACHING >LAB ENVIRONMENT? > >BOB HARMON "HARMON@GW.WMICH.EDU" > > Yup. For the past 3 years. We have quite a lot of material developed! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From ernst@bkfug.kfunigraz.ac.at Mon Mar 1 16:24:33 1993 Date: Mon, 01 Mar 1993 17:24:33 -0100 From: ernst@bkfug.kfunigraz.ac.at To: chemistry@ccl.net Message-Id: <00968DDE.D6ECD5E0.14057@bkfug.kfunigraz.ac.at> Subject: ECPs for Si by Stoll et al Hi all, I would like to find out whether there are any ECPs for second row elements, in particular Si by Dolg, Stoll and Preusz. My search only turned up third row and beyond. Thanks, Margot From berkley@wubs.wustl.edu Mon Mar 1 08:31:34 1993 Date: Mon, 1 Mar 93 14:31:34 -0600 From: berkley@wubs.wustl.edu (Berkley Shands) Message-Id: <9303012031.AA09847@wubs.wustl.edu> To: chemistry@ccl.net Subject: Processor speeds Receptor (TM - Tripos Associates) Release version V2.3 timings for the ACE series. Uniform distance space scanning at 0.1A maximum increment with Adaptive Scanning applied. The results are superior to the uniform 2 degree scan in detail and ran in about 1/4 the time. Initial molecule had at least 1.36E+06 conformers, last molecule had 3.87E+17 conformers. The best performers were the SUN SPARC/10 and the DEC Alpha AXP. The port to the Alpha was very fast, involving only changes to pointer math (64 bit pointers), quite a performer for $13k! ******************************************************************************* Benchmarks of the complete ACE series of 71 molecules Dynamic scan factors ******************************************************************************* Top CPU Top Elps Top Sys Chg CPU Chg Elps CPU Type and notes ======= ======== ======= ======= ======== ================== 284.03 431 14.73 223.77 294 SUN 4/c SPARCstation 2 28mb 231.78 373 16.68 203.33 283 ESV M120 R3000A@25Mhz 32Mb 200.83 194 25.17 175.08 191 IRIS 4d/380S (IP7) 128mb 3/8 CPUs 190.89 218 18.16 166.07 176 IRIS 4d/380S (IP7) 128mb 1/8 CPUs 177.37 212 27.14 154.09 167 IRIS Indigo (IP12) 48mb R3000A@35Mhz 174.08 463 10.33 131.67 315 SUN SPARC/10 64mb (4.1.3) load of 2.0+ 145.12 166 2.00 113.52 129 IBM RS-6000-550 64mb (AIX 3.2.1) 122.95 140 1.90 96.58 102 IBM RS-6000-560 96mb (AIX 3.2.1) 111.00 132 2.61 95.05 105 DEC Alpha AXP (3000/400) 64mb OSF1 ******************************************************************************* Notes: "Top CPU" is the recorded total CPU for all forked processes, including overhead and I/O. "Top Elps" is the recorded elapsed time from command line parsing to the exit of the last child processes. "Top Sys" is the recorded UNIX system overhead from the times() function "Chg CPU" is the algorithmic chargable time from initial rotations to termination (child process CPU) "Chg Elps" is the elapsed time spent rotating and computing. ***************************************************************************** Identical numeric results were obtained on IBM RS/6000 (320H, 550, 560), SUN-4 (690/MP, SPARC2, SPARC10), SGI IRIS (4d/380, Indigo, 4d/20gt), DEC VAX (3520 under POSIX 1.1), E&S ESV (M120), DEC Alpha AXP under OSF1. berkley From ns14@crux3.cit.cornell.edu Mon Mar 1 10:48:31 1993 Date: Mon, 1 Mar 93 15:48:31 -0500 From: ns14@crux2.cit.cornell.edu Message-Id: <9303012048.AA14618@crux3.cit.cornell.edu> To: CHEMISTRY@ccl.net Subject: structure drawing prog? Does anyone know of a free or cheap program that will draw 2D structures within an X windows environment? (organic) It doesn't have to be fancy, but it should be able to output files of some format for inclusion into other documents (ps, eps, pic, chemdraw, etc.....) Thank you. Nathan Siemers