From ylwang@kean.ucs.mun.ca Sun Sep 12 09:24:01 1993 Date: Sun, 12 Sep 1993 11:54:01 -0230 From: ylwang@kean.ucs.mun.ca To: CHEMISTRY@ccl.net Message-Id: <009726EB.F8D6B620.6986@Leif.ucs.mun.ca> Subject: GVB and G92 Dear Netters, I am wondering if anybody published the GVB calculation results using G92 or G90 etc. Any information or experience with GVB of Gaussian package is greatly appreciated. Thanks in advance. Youliang From CUNDARIT@MSUVX1.MEMST.EDU Sun Sep 12 04:49:28 1993 Date: Sun, 12 Sep 1993 10:49:28 -0600 (CST) From: CUNDARIT@memstvx1.memst.edu Subject: Parallel platforms To: chemistry@ccl.net Message-Id: <01H2UWK4MAZ69EEREY@MSUVX1.MEMST.EDU> Hi, I was wondering if anyone out there had ported the same computational chemistry code to a KSR-1 and had relative timings on this platform versus other machines. I am particularly interested in parallel machines our group has run the parallel version of GAMESS (Iowa State version) on. Specifically, these are the iPSC/860 (up to 128 nodes), Intel Paragon (up to 32 nodes, so far), CM-5 (32 nodes), and the RISC-6000/550 cluster at Cornell National Supercomputer Facility (8 nodes). Thanks a bunch. Tom Cundari Department of Chemistry Memphis State U. Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 From elewars@alchemy.chem.utoronto.ca Sun Sep 12 10:02:57 1993 Date: Sun, 12 Sep 93 14:02:57 -0400 From: elewars@alchemy.chem.utoronto.ca (E. Lewars) Message-Id: <9309121802.AA03598@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Request for suggestions for programs for SGI computer I highly recommend the program SPARTAN, made by Wavefunction, , Inc., 18401 Von Karman, Suite 370, Irvine CA 92715; (714)955-2120, FAX (714)955-2118. I have been using it on an SGI R4000 and it is Ivery easy to use .  and provides extraordinarily informative visual output. (THis in in response to a request by tjlee@austin.wes.army.mil). From lim@rani.chem.yale.edu Sun Sep 12 13:12:32 1993 From: Dongchul Lim Message-Id: <9309122112.AA12638@rani.chem.yale.edu> Subject: C data structure for protein To: chemistry@ccl.net (Computational Chemistry) Date: Sun, 12 Sep 93 17:12:32 EDT I posted: For C/C++ programmers, I'm looking for a data structure for protein for general use. It had better not impose any limitation. E.g., linked lists are preferred over array. I received as many as one response. PDBlib written by Weider Chang (et al?) is available from cuhhca.hhmi.columbia.edu. It is a C++ Class library for representing a macromolecule at the level of detail found in the Protein Data Bank (PDB). Compiled library and header files are available via anon ftp. If you want source code, you have to sign the license agreement. PDBview was written by I. Shindyalov, W. Chang and P. Bourne using this library and executables for SGI, SUN, CONVEX, etc are available via anon ftp. PDBview (for SGI) never worked for me. It always dumped core. -DCL