博文
sh脚本示例，修改md.mdp文件
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rm md?.mdp -f
rm md??.mdp -f
i=0
to=21 #iteration number
temp=100.0
rm md??.mdp -f
i=0
to=21 #iteration number
temp=100.0
while [ $i != $to ]
do
#n_thread=`python -c "print $to*$thread"`
sed -e "142c\ref_t =${temp}" md.mdp > md${i}_1.mdp &
wait
sed -e "195c\gen_temp =${temp}" md${i}_1.mdp > md${i}.mdp &
echo $temp
wait
# calu temp
rm md${i}_1.mdp
i=`expr $i + 1`
temp=`sed -n "${i}p" temp.xvg`
done
do
#n_thread=`python -c "print $to*$thread"`
sed -e "142c\ref_t =${temp}" md.mdp > md${i}_1.mdp &
wait
sed -e "195c\gen_temp =${temp}" md${i}_1.mdp > md${i}.mdp &
echo $temp
wait
# calu temp
rm md${i}_1.mdp
i=`expr $i + 1`
temp=`sed -n "${i}p" temp.xvg`
done
有乱码，建议查看*.sh文件
https://blog.sciencenet.cn/blog-464042-641527.html
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