cc_staff
163
edits
AMBER: Difference between revisions
Jump to navigation
Jump to search
m
no edit summary
mNo edit summary |
mNo edit summary |
||
| Line 141: | Line 141: | ||
#SBATCH --time=1:00:00 | #SBATCH --time=1:00:00 | ||
module purge | module purge | ||
module load StdEnv/ | module load module load StdEnv/2023 gcc/12.3 openmpi/4.1.5 amber/22 | ||
srun MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp solvated_complex.parm7 -cp complex.parm7 -rp receptor.parm7 -lp ligand.parm7 -y trajectory.nc | srun MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa.dat -sp solvated_complex.parm7 -cp complex.parm7 -rp receptor.parm7 -lp ligand.parm7 -y trajectory.nc | ||
}} | }} | ||