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#!/bin/bash
#BSUB -e err_rms
#BSUB -o out_rms
#BSUB -q exx96
#BSUB -J "rms_CPU"
#BSUB -n 1

# env
export PATH=/home/apps/CENTOS7/amber/amber18/bin:$PATH
export LD_LIBRARY_PATH=/home/apps/CENTOS7/amber/amber18/lib:/home/apps/CENTOS7/amber/amber18/lib64:$LD_LIBRARY_PATH
export PATH=/share/apps/openmpi/1.4.4+intel-12/bin:$PATH
export LD_LIBRARY_PATH=/share/apps/openmpi/1.4.4+intel-12/lib:$LD_LIBRARY_PATH

# call cpptraj in Amber18
for i in {1..27}; do
	cd /mindstore/home33ext/kscopino/5JUP_PROTOCOL/PIGGYBACKING/COD1_C2_1S_50PS/COD1_C2_$i/DATA
	cpptraj -i cpptraj_1c_rms.in
done