Translations:AMBER/6/en
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Parallel MMPBSA job[edit]
The example below uses 32 MPI processes. MMPBSA scales linearly because each trajectory frame is processed independently.
File : mmpbsa_job.sh
#!/bin/bash
#SBATCH --ntasks=32
#SBATCH --mem-per-cpu=4000
#SBATCH --time=1:00:00
module purge
module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.9-20.15 scipy-stack
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
You can modify scripts to fit your simulation requirements for computing resources. See Running jobs for more details.