bbesler@vela.acs.oakland.edu (Brent H. Besler) (04/22/91)
Archive-name: bionet/chemistry/mopac/1991-04-21 Archive-directory: ouchem.chem.oakland.edu:/pub/ [141.210.108.5] Original-posting-by: bbesler@vela.acs.oakland.edu (Brent H. Besler) Original-subject: Mopac 6.0 debacle Reposted-by: emv@msen.com (Edward Vielmetti, MSEN) In order to hopefully clarify the the great Mopac 6.0 for Unix debacle(and hopefully alleviate it), I have set up the following directories on ouchem.chem.oakland.edu(141.210.108.5). Please read the descripions befor downloading. pub/mopac50esp - The Mopac 5.0 ESP code of Besler, Merz, and Kollman. There are three makefiles for the Ardent, Convex, and Silicon Graphics Iris systems. The Mopac 5.0 tests have not been run on this code! pub/mopac50tests - The verification tests for Mopac 5.0 from QCPE pub/mopac6bbport - My port of the Vax Mopac 6.0 from QCPE to a DEC Ultrix 3100 workstation. The is the early untested port. No code except the timing routine was modified(second.f). pub/vax - The original distribution tape of Mopac 6.0 for the Vax from QCPE. pub/ultrix_certified - The files obtained from Jim Stewart in early March 1991, which should be a functioning DEC 3100 Ultirx version. The verification tests(The .dat files and .out files for Mopac 6.0) and all of the manual(documentation files) should be there. There is no Makefile, but the one from the bbport directory should work. Whatever you do, use static memory allocation(not stack allocation). All of the files in the above directories are contained in compressed tar files in the pub directory. For example the files in the pub/vax directory are contained in vax.tar.Z in the pub directory. All of the files are available for anonymous ftp download from ouchem. I will contact Jim Stweart to find out what the true "certification deck" for Mopac 6.0 is. I would recommend using the vax version of Mopac 6.0 as the "true" value. The published heats of formation and geometries in the various J. Comput. Chem. papers of Stewart and the March 1990 Journal of Computer Aided Molecular Design are sources of large amount of published results of Mopac. -- comp.archives file verification ouchem.chem.oakland.edu total 2952 drwxr-xr-x 2 11 0 2560 Apr 21 17:15 mopac50esp -rw-r--r-- 1 11 0 359357 Apr 21 17:16 mopac50esp.tar.Z -rw-r--r-- 1 11 0 22144 Apr 21 17:52 mopac50espdocs.word4 drwxr-xr-x 2 11 0 4608 Apr 21 17:32 mopac50tests -rw-r--r-- 1 11 0 257480 Apr 21 17:33 mopac50tests.tar.Z drwxr-xr-x 2 11 0 2560 Apr 21 17:25 mopac6bbport -rw-r--r-- 1 11 0 415957 Apr 21 17:26 mopac6bbport.tar.Z drwxr-xr-x 2 11 89 3584 Apr 21 17:40 ultrix_certified -rw-r--r-- 1 11 0 1172256 Mar 14 18:20 ultrix_certified.tar.Z drwxr-xr-x 2 11 0 3072 Jan 26 13:51 vax -rw-r--r-- 1 11 0 716027 Feb 5 12:30 vax.tar.Z found mopac ok ouchem.chem.oakland.edu:/pub/