KryoMol

KryoMol is a cool program that's based on KDE and it's all about visualizing and analyzing various chemistry files. If you're into chemistry, this software can really help you out! It's capable of handling:

Supported File Types

• Quantum Chemical Computation logs from Gaussian98/03, GAMESS, ACESII (German version), and NwChem


• Molecular Mechanics Logs: Tinker, Macromodel


• Other formats like xyz or mol


• 1D NMR spectra and JCAMP-DX spectra

Easy Installation Process

KryoMol uses autoconf/automake for installation. You can set it up using the standard configure/make/make install method.

Installation as Root

./configure

  make

  su

  make install

After that, it's best to log out and log back in. This helps to load all new libraries and services properly.

Installation as User

If you don't have root privileges but still want to try out KryoMol, you'll need to install it in a directory where you have write permissions. Use the prefix switch in configure like this:

./configure --prefix=/home/user/.kde

  make

  make install

Don't forget to log out and back in again!

Installing in a New KDE Tree

If you're looking to set it up in a brand new KDE tree, say /home/user/mykde, just follow the same steps mentioned above:

./configure --prefix=/home/armando/mykde && make && make install

You'll also need to add some lines 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

If you're ready to start using KryoMol, you can check it out here!