ABCC : Application's document Page

MOLEKEL

4.3

Quantum Chemistry; Molecular Visualization

MOLEKEL was designed and developed at University of Geneva and
CSCS / ETHZ by Peter F. Fl? in the early 90ties. In 1998,
Stefan Portmann took over the responsibility of MOLEKEL and
released Version 3.0 and later Version 4.0. Current release
4.2 is by Stefan Portmann. 

* 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, Universit頤e Gen趥, Gen趥, 1992.

 Stefan Portmann & Hans Peter L?MOLEKEL: An Interactive
 Molecular Graphics Tool. CHIMIA (2000) 54 766-770.
 

SGI
Linux    

/usr/local/fbscapp/molekel

SGI - if /usr/local/bin is in your path (it should be), simply
type molekel
     
Linux - if /usr/local/fbscapp/bin is in your path (it should
be), simply type molekel

/usr/local/fbscapp/molekel/doc

Karol Miaskiewicz
  miaskiew@ncifcrf.gov
     
Sarangan Ravichandran
  sravi@ncifcrf.gov

ravichas

2002-05-28

miaskiew

2002-12-16