viewmol [[-bio | -dmol | -gamess | -gauss | -gulp | -mopac |
-pdb | -pqs | -tm | -tmmsi | -vamp] file]
VIEWMOL has an automatic file format detection algorithm build in and
should be able to identify output files of the programs supported without user
intervention. VIEWMOL will also run Python scripts given on the command
line when the Python script has the string python within the first 1024
characters (this is usually the case if the script starts with the common
#!/usr/local/bin/python or similar first line). If VIEWMOL is
called without parameters it will bring up a file selection box to select
the file to be viewed.
If the option -bio is used the file name of a DISCOVER file has to
be specified. One can use the .car, the .cor, or the .arc
file of DISCOVER. VIEWMOL also looks for a file with the extension
.hessian and tries to read the vibrational spectrum from it, if it was
found.
If the option -dmol is used the file name of a DMOL/DSOLID/DMOL3
output file has to be specified.
If the option -gamess is used the file name of a GAMESS output
file has to be specified.
If the option -gauss is used the file name of a GAUSSIAN 9X output
file has to be specified.
If the option -gulp is used the file name of a GULP output file has to be
specified.
If the option -mopac is used the file name of a MOPAC output file has to
be specified. VIEWMOL also looks for a file with the extension .gpt
and reads information about basis sets and MOs from it, if it was found.
If the option -pdb is used the file name of a PDB file has to be specified.
If the option -pqs is used the file name of a PQS output file has to be specified.
If the options -tm or -tmmsi are used the file name of a
TURBOMOLE file containing at least the data group $coord
has to be specified. -tm reads the original TURBOMOLE output
while -tmmsi allows VIEWMOL to read TURBOMOLE outputs
from the TURBOMOLE version distributed by Accelrys (the only difference
is the ordering of the normal modes in the control file).
If the option -vamp is used the file name of a Vamp output file has to be specified.
VIEWMOL also looks for a file with the extension .gpt and reads
information about basis sets and MOs from it, if it was found.