merkle@parc.xerox.com (Ralph Merkle) (02/23/91)
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 -----landman@eng.sun.com (Howard A. Landman) (03/09/91)
In article <Feb.22.18.44.18.1991.13424@athos.rutgers.edu> merkle@parc.xerox.com (Ralph Merkle) writes: > From: bbesler@lepus.acs.oakland.edu (Brent Besler) > The system is ouchem.chem.oakland.edu. Login as ftp with any password. I tried this and it didn't work. Did anyone else succeed? -- Howard A. Landman landman@eng.sun.com -or- sun!landman [Log in as "anonymous" with password "anonymous". --JoSH]