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.\" This -*- nroff -*- file has been generated from
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.TH "VIEWMOL" "1"
.SH "NAME"
viewmol \(em a graphical front end for computational chemistry programs
.SH "SYNOPSIS"
.PP
\fBviewmol\fP
.SH "DESCRIPTION"
.PP
\fBviewmol\fP is a graphical front end for
computational chemistry programs.
It is able to graphically aid in the generation of molecular structures for
computations and to visualize their results. The program's capabilities
include:
.IP " \(bu" 6
Building and editing of molecules
.IP " \(bu" 6
Visualization of the geometry of a molecule
.IP " \(bu" 6
Tracing of a geometry optimization or a MD trajectory
.IP " \(bu" 6
Animation of normal vibrations or to show them as arrows
.IP " \(bu" 6
Drawing of IR, Raman, and inelastic neutron scattering spectra
.IP " \(bu" 6
Drawing of an MO energy level or density of states diagram
.IP " \(bu" 6
Drawing of basis functions, molecular orbitals, and electron densities
.IP " \(bu" 6
Display of forces acting on each atom in a certain configuration
.IP " \(bu" 6
Display of Miller planes in crystals
.IP " \(bu" 6
Calculation of thermodynamic properties for molecules and reactions
.IP " \(bu" 6
Drawings generated by \fBviewmol\fPcan be saved as TIFF, HPGL, or
PostScript files
.IP " \(bu" 6
Animations of normal modes can be converted to a video file (MPEG),
e.\ g. for inclusion into World Wide Web documents (requires additional
programs available on the Internet)
.IP " \(bu" 6
Interface to the freeware ray tracing program RAYSHADE(input
file generation and use of RAYSHADEfrom within \fBviewmol\fP)
.IP " \(bu" 6
Input and output in a variety of formats, new formats can be added
easily by the user \fBviewmol\fP includes a Python interpreter for automation.
.PP
At present \fBviewmol\fP includes input filters for DISCOVER, DMOL,
GAMESS, GAUSSIAN 9X, GULP, MOPAC, and TURBOMOLE outputs as well as for PDB files (\fBviewmol\fP 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. \fBviewmol\fP's
file format has been added to BABEL so that BABEL can serve as an
input as well as an output filter for coordinates.
.PP
\fBviewmol\fP supports a space ball as input device.
.PP
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.
.SH "SEE ALSO"
.PP
rasmol (1), gperiodic (1).
.PP
Complete HTML documentation may be found in
/usr/share/doc/viewmol.
.SH "AUTHOR"
.PP
\fBviewmol\fP was written by
Jrg-Rdiger Hill
<joehill@users.sourceforge.net>.
.PP
This manual page was written by Drew Parsons <dparsons@debian.org> for
the \fBDebian GNU/Linux\fP system (but may be used by others).
...\" created by instant / docbook-to-man, Sat 08 Dec 2001, 01:20
|
