Program Description: |
* MOLEKEL is an interactive, three-dimensional molecular
graphics package
* MOLEKEL represents molecules as wire frame, stick,
ball-and-stick and spacefill representations.
* MOLEKEL measures atom-atom distances, angles and torsion angles
* MOLEKEL can superimpose molecules.
* MOLEKEL calculates and displays isosurfaces of electron and spin
densities as well as molecular orbitals from the output of
various electronic structure calculation programs.
* MOLEKEL uses texture mapping to color code any surface
according to e.g. the molecular electrostatic potential.
* MOLEKEL is able to clip any surface by a clipping plane and
to render it transparent.
* MOLEKEL can animate and display vibrational modes.
* MOLEKEL can animate geometry optimizations and multiple coordinate
PDB and XYZ files.
* MOLEKEL can display the dipole moment of a molecule.
* MOLEKEL can export coordinates in PDB and XYZ format in
original or modified orientation.
* MOLEKEL can save pictures in RGB, TIFF and JPEG format.
* MOLEKEL can render pictures at any size, i.e. larger than
screen size.
* MOLEKEL can automatically generate series of pictures
of animations (frequencies, series of coordinates).
* Supported output file formats of electronic structure
calculation programs:
GAUSSIAN, GAMESS, ADF, ZINDO, MOS, HONDO, PRDDO, NBO orbital
coefficients together with a Gaussian logfile, MOLDEN file format,
MKL
* Supported coordinate formats: PDB, XYZ and free format
* Supported grid formats:
a) GAUSSIAN CUBE fiiles b) ADF TAPE41 files c) MACU
(MOLEKEL's format)
References:
Peter F. Fl?, Development of the molecular graphics package
MOLEKEL and its application to selected problems in organic and
organometallic chemistry, Thè³¥ No 2561, Dé°¡rtement de chimie
physique, Université ¤e Gen趥, Gen趥, 1992.
Stefan Portmann & Hans Peter L?MOLEKEL: An Interactive
Molecular Graphics Tool. CHIMIA (2000) 54 766-770.
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