KryoMol 0.6.5

KryoMol project is a KDE based program for visualization and analysis of several chemistry related files. Currently KryoMol can cope with:
- Quantum Chemical Computation logs from Gaussian98/03, GAMESS, ACESII (german version), and NwChem
- Molecular Mechanis Logs: Tinker, Macromodel
- Other formats as xyz or mol
- 1D NMR spectra and JCAMP-DX spectra
Installation:
KryoMol is a autoconf/automake based program and installs itself with the common configure/make/make install procedure.
Installation as root
$ ./configure
$ make
$su
$make install
and now log out and log in ( I strongly recommend this to properly load all new libraries and services).
Installation as user
If you dont have root privileges and want to try KryoMol you must install it in a directory with write permissions, therefore you must use the prefix switch in configure. For instance if you want to install under your personal kde tree $./configure --prefix=/home/user/.kde
$make
$make install
log out and log in
Installation as user in a new kde tree
If you want to install in a compleptly new KDE tree, for instance /home/user/mykde you must follow the above procedure:
$./configure --prefix=/home/armando/mykde && make && make install
and now add this to your .bash_profile:
MYKDE=/home/armando/mykde
export KDEDIRS=$MYKDE:$KDEDIRS
export LD_LIBRARY_PATH=$MYKDE/lib64:$LD_LIBRARY_PATH
export PATH=$MYKDE/bin:$PATH
Enhancements:
- ECD/VCD/UV spectra are properly represented
- Scale is draw in UV/ECD spectra
- Solved problem with capitalized extensions
- Solved problems in xyz parser
- Solved problem when closing window and animation is active
- Solved a bug in the varian nmr parser
- Opening of nmr spectra over remote protocols
- Solved bug in format when exporting hessian
- Replaced some old QFileDialog and QPrinter stuff by KDE widgets
- Solved problem when loading printer icon on QIRWidget