Desmond

High-performance molecular dynamics simulations for biomolecular systems

Technical Information about Desmond

Ready for users on athena

Replace X where X is the number of processors

#!/bin/csh
#PBS -q para -l select=1:ncpus=
X:athena=True:mpiprocs=X
cd /user/jmatrow/problemdir
source /apps/Desmond/setup.csh
$SCHRODINGER/desmond --destrier mpi --tpp $NCPUS --include example.cfg


For Multisim:

$SCHRODINGER/utilities/multisim -JOBNAME $PBS_JOBNAME -cpu $NCPUS -HOST athena -m build.msj build.mae