Schroedinger Suite 2008 available on Stallo (Released May 2008)
Schroedinger Suite 2008
The Schroedinger Suite 2008 includes the following software:
- Glide
- Prime
- Jaguar (100 jobs)
- QSite (100 jobs)
- CombiGlide (40 jobs)
- MacroModel (40 jobs)
- and a 50-token Schrodinger library with Impact, Liaison, pKa Predictor, Epik, QikProp, SiteMap, Strike, ConfGen, MINTA, LigPrep, Phase, PrimeX, MCPRO+. Additionally, KNIME Extensions and Maestro (5000 jobs each).
Module file available:
To use Schroedinger, load the schroedinger module as follows:
$ module load schroedinger/2008-05
IMPORTANT before starting using Schroedinger:
Please copy the /global/apps/schroedinger/may_2008/UIT-DOC/schrodinger.hosts to your $HOME/.schrodinger directory as follows:
$ cp /global/apps/schroedinger/may_2008/UIT-DOC/schrodinger.hosts $HOME/.schrodinger
Then have a look at the qargs line and if needed, please modify the wall time accordingly (the default is 100 hours).
Jaguar:
To run jaguar (with the H2O input file in this example), no script is required as it directly interacts with the queue system. For example:
$ jaguar run -PROCS 3 H2O
As you can see the number of processors is specified through the -PROC option.
The number of processors specified through the -PROC option cannot be larger than the number of atoms in the input file.
So if the number specified in -PROC is 4 or higher in this case (only 3 atoms in the H2O file) an error message is issued.
Further documentation available under:
/global/apps/schroedinger/may_2008/docs
