23 lines
560 B
Bash
Executable File
23 lines
560 B
Bash
Executable File
#!/bin/bash
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# 执行 RMSF 分析
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gmx_mpi rmsf -s ${MDRUN_NAME}.tpr -f ${MDRUN_NAME}_center.xtc -o rmsf_protein.xvg -res -ox avg_structure.pdb -n index.ndx << EOF
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1 # 选择 Protein 进行 RMSF 分析
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EOF
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# 使用 Gnuplot 生成 RMSF 图像
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gnuplot << EOF
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set terminal svg size 800,600
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set output 'rmsf_protein.svg'
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# 设置标题和轴标签
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set title 'RMSF Analysis'
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set xlabel 'Residue'
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set ylabel 'RMSF (nm)'
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# 读取数据文件并绘制
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plot 'rmsf_protein.xvg' using 1:2 with lines title 'RMSF (nm)'
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EOF
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echo "RMSF plot generated: rmsf_protein.svg"
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