Login or Register to Ask a Question and Join Our Community

Linux and UNIX Man Pages

Linux & Unix Commands - Search Man Pages

viewmol(1) [debian man page]

VIEWMOL(1)																VIEWMOL(1)

NAME

       viewmol - a graphical front end for computational chemistry programs

SYNOPSIS

       viewmol

DESCRIPTION

       viewmol is a graphical front end for computational chemistry programs.  It is able to graphically aid in the generation of molecular struc-
       tures for computations and to visualize their results. The program's capabilities include:

       o Building and editing of molecules

       o Visualization of the geometry of a molecule

       o Tracing of a geometry optimization or a MD trajectory

       o Animation of normal vibrations or to show them as arrows

       o Drawing of IR, Raman, and inelastic neutron scattering spectra

       o Drawing of an MO energy level or density of states diagram

       o Drawing of basis functions, molecular orbitals, and electron densities

       o Display of forces acting on each atom in a certain configuration

       o Display of Miller planes in crystals

       o Calculation of thermodynamic properties for molecules andreactions

       o Drawings generated by viewmol can be saved as TIFF, HPGL, or PostScript files

       o Animations of normal modes can be converted to a video file (MPEG), e. g. for inclusion into World Wide  Web  documents  (requires  addi-
	 tional programs available on the Internet)

       o Interface to the freeware ray tracing program RAYSHADE (input file generation and use of RAYSHADE from within viewmol)

       o Input	and  output in a variety of formats, new formats can be added easily by the user viewmol includes a Python interpreter for automa-
	 tion.

       At present viewmol includes input filters for DISCOVER, DMOL, GAMESS, GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well  as  for  PDB
       files  (viewmol	is  therefore suited as a viewer for structural data on the World Wide Web). Structures can be saved as MSI car-files, MDL
       files, and TURBOMOLE coordinate files. viewmol's file format has been added to BABEL so that BABEL can serve as an input as well as an out-
       put filter for coordinates.

       viewmol supports a space ball as input device.

       The  support programs for converting to and from the various coordinate file types may potentially be useful as stand alone utilities. They
       are split between /usr/share/viewmol (scripts) and /usr/lib/viewmol (C binaries), but individual documentation for them is not available.

SEE ALSO

       rasmol (1), gperiodic (1).

       Complete HTML documentation may be found in /usr/share/doc/viewmol.

AUTHOR

       viewmol was written by Jorg-Rudiger Hill <joehill@users.sourceforge.net>.

       This manual page was written by Drew Parsons <dparsons@debian.org> for the Debian GNU/Linux system (but may be used by others).

								   18 March 2008							VIEWMOL(1)

Check Out this Related Man Page

BLAS-TEST(1)						     Linux Programmer's Manual						      BLAS-TEST(1)

NAME

       x{s,d,c,z}c?blat{1,2,3} - testing programs for blas

SYNOPSIS

       x{s,d,c,z}c?blat1
       x{s,d,c,z}c?blat{2,3} < parameter file

DESCRIPTION

       This  manual  page documents briefly the blas testing programs.	This manual page was written for the Debian GNU/Linux distribution because
       the original programs do not have manual pages.

       blas is a library of Basic Linear Algebra routines, accessed through either a Fortran and/or a C interface.  These routines are categorized
       into  three  levels:  level1  referring to vecotr-vector operations, level2 to matrix-vector operations, and level3 to matrix-matrix opera-
       tions.	In addition, all routines are written in four "precisions", single precision real (s), double precision real (d), cingle precision
       complex (c), and double precision complex (z).
       The  testing  binaries  examine routines in the level indicated by the last character in the program name and in the precision indicated by
       the second character in the program name.  The stem "blat" in the program name refers to a Fortran interface tester, whereas a "cblat" stem
       refers to a C interface tester.
       The  test  programs  for  levels 2 and 3 read a set of parameters specifying the problem ranges to examine on standard input.  Sample input
       files are found in /usr/share/doc/blas-test/examples.  Files of the form {s,d,c,z}in{2,3} are input files for the C interface testing  pro-
       grams, while files or the form {s,d,c,z}blat{2,3}d are input files to the Fortran testing programs.
       On  Debian  systems,  these  programs are dynamically linked against the blas library.  This enables the user to test and compare alternate
       versions of the library, such as those provided by atlas, through the use of the LD_LIBRARY_PATH and LD_PRELOAD environment variables.  One
       can confirm the versions of the libraries being tested in a given environment with the aid of the ldd program.

OPTIONS

       These programs take no command line options.

AUTHOR

       This manual page was written by Camm Maguire <camm@enhanced.com>, for the Debian GNU/Linux system (but may be used by others).

netlib								 January 29, 2002						      BLAS-TEST(1)
Man Page