PELE++¶

Full documentation¶

The steps for launch a simulation are:

You can find sample data to launch aspirin example in the NBD cluster. The steps to run the simulation are:

Change to a personal folder, for example (<USERNAME> refers to your system user):

$ cd /shared/scratch/jobs/<USERNAME>

Copy sample data (includes the complex and the input file):

$ cp -r /shared/work/NBD_Utilities/PELE/PELE_TestData/aspirin .

Copy the launching file:

$ cp /shared/work/NBD_Utilities/PELE/PELE_Templates/PELE_mpi/run_pele_nbd.sl aspirin/

Launch the simulation:

$ cd aspirin
$ sbatch run_pele_nbd.sl

Check the simulation state (more info in queue-system):

$ squeue

When the job is done, the outputs will be available in the folder results.

More information about the syntax of control file is available in Pele++ reference manual

You can find a launching file (.sl) for the NBD cluster under: