A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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290 B

2 years ago
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=1
#SBATCH --time=168:0:0
export OMP_NUM_THREADS=1
cd $PWD
$GROMACS_COMMAND -mt urea,amoniak -mp air -ct 0,0 -pt 10,5 -pp 85 -l 0.0 -cat none -gen false -Nump 100 -prod npt -nprod 1000 -nequil 1000 -dt 1.0 -ctype bcc