Path: utzoo!utgpu!news-server.csri.toronto.edu!bonnie.concordia.ca!uunet!wuarchive!sdd.hp.com!caen!ox.com!emv From: merkle@parc.xerox.com (Ralph Merkle) Newsgroups: comp.archives Subject: [sci.nanotech] MOPAC 6.0 available Message-ID: <1991Feb23.072959.29933@ox.com> Date: 23 Feb 91 07:29:59 GMT References: Sender: emv@ox.com (Edward Vielmetti) Reply-To: merkle@parc.xerox.com (Ralph Merkle) Followup-To: sci.nanotech Organization: (none) Lines: 61 Approved: emv@ox.com (Edward Vielmetti) X-Original-Newsgroups: sci.nanotech Archive-name: bionet/chemistry/mopac/1991-02-22 Archive: ouchem.chem.oakland.edu:/pub/unix/unix.tar.Z [141.210.108.5] Original-posting-by: merkle@parc.xerox.com (Ralph Merkle) Original-subject: MOPAC 6.0 available Reposted-by: emv@ox.com (Edward Vielmetti) For those interested in modeling nano-structures on their computer, MOPAC 6.0 is now available, free, by anonymous FTP. MOPAC is a large mostly portable Fortran 77 program. The input is the coordinates and types of the atoms you're interested in. An actual example of a MOPAC input file is: -------------------------------------------------------------- XYZ C -2.2863 1 -1.2756 1 -0.1941 1 C -1.2798 1 -0.7116 1 0.1139 1 C -0.1239 1 -0.0655 1 0.4685 1 C 0.1905 1 1.4142 1 0.1196 1 H -0.3929 1 2.1835 1 0.6405 1 H 0.3909 1 1.6455 1 -0.9338 1 C 1.3430 1 0.7530 1 0.9202 1 H 2.2651 1 1.2671 1 1.2038 1 C 1.2957 1 -0.5160 1 0.0297 1 H 1.6825 1 -1.4428 1 0.4709 1 H 1.5550 1 -0.3853 1 -1.0281 1 C 0.3456 1 0.1348 1 1.9348 1 H -0.2298 1 0.8370 1 2.5506 1 H 0.6818 1 -0.7584 1 2.4760 1 -------------------------------------------------------------- MOPAC will then compute the electron distribution using various semi-empirical approximations, and can produce information like: an updated (energy minimized) geometry, charge distribution, heats of formation, and LOTS more. This computation might take an hour or so on a SPARC station. The following mail message gives an anonymous FTP site that is making MOPAC available. Both the fortran source and the MOPAC manual are available by anonymous FTP. ----- Begin Included Message ----- From: bbesler@lepus.acs.oakland.edu (Brent Besler) Newsgroups: sci.chem,bionet.software Subject: anonymous FTP download of Mopac 6.0 for Vax and Unix Organization: Oakland University, Rochester, MI I have set up the VAX QCPE distribution of Mopac 6.0 and a working Unix conversion(DEC 5000 Ultrix workstation) for anonymous FTP download. The system is ouchem.chem.oakland.edu. Login as ftp with any password. The vax distribution tape is in the directory pub/vax. The Unix conversion is in pub/unix. Some modifications to the makefile and/or source may be necessary to allow the code to work on other Unix systems. Also, note that Mopac 6.0 is completely a public domain code. ----- End Included Message ----- Brought to you by Super Global Mega Corp .com