Schroedinger Suite 2012 available on Stallo (Released April 05th 2012)
The Schroedinger Suite 2012 includes the following software:
- Glide
- Prime
- Jaguar
- QSite
- MacroModel
- Library for Impact, Liaison, Jaguar pKa, Epik, QikProp, SiteMap, Strike, Confgen, Minta, LigPrep, Phase, XP Visualizer, PrimeX, MCPro+, Canvas
- KNIME
- Maestro
Module file available:
To use Schroedinger, load the schroedinger module as follows:
$ module load schroedinger/2012.04.05
IMPORTANT before starting using Schroedinger:
Please copy the $SCHRODINGER/UIT-DOC/schrodinger.hosts to your $HOME/.schrodinger directory as follows:
$ cp $SCHRODINGER/UIT-DOC/schrodinger.hosts $HOME/.schrodinger
Then have a look at the qargs line and if needed, please modify the wall time accordingly.
Further documentation available under:
$SCHRODINGER/docs
