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binding_affinity / pdbbind.slurm

jglaser's picture

update to most recent DBs, add split without KRAS

558c2c3 about 3 years ago

162 Bytes

	#!/bin/bash
	#SBATCH -J preprocess_pdbbind
	#SBATCH -p batch
	#SBATCH -A STF006
	#SBATCH -t 3:00:00
	#SBATCH -N 12
	#SBATCH --ntasks-per-node=8

	srun python pdbbind.py