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AMBER: Difference between revisions
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#SBATCH --time=1:0:0 | #SBATCH --time=1:0:0 | ||
module purge | module purge | ||
module load StdEnv/2020 gcc/9.3.0 | module load StdEnv/2020 gcc/9.3.0 openmpi/4.0.3 amber/20.12-20.15 | ||
srun pmemd.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | srun pmemd.MPI -O -i input.in -p topol.parm7 -c coord.rst7 -o output.mdout -r restart.rst7 | ||
}} | }} | ||