23 lines
607 B
Bash
Executable File
23 lines
607 B
Bash
Executable File
#!/bin/bash
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# 执行回旋半径分析
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gmx_mpi gyrate -s ${MDRUN_NAME}.tpr -n index.ndx -f ${MDRUN_NAME}_center.xtc -o gyration_protein.xvg << EOF
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1 # 选择 Protein 进行回旋半径分析
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EOF
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# 使用 Gnuplot 生成回旋半径分析图像
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gnuplot << EOF
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set terminal svg size 800,600
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set output 'gyration_protein.svg'
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# 设置标题和轴标签
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set title 'Radius of Gyration Analysis'
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set xlabel 'Time (ns)'
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set ylabel 'Radius of Gyration (nm)'
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# 读取数据文件并绘制
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plot 'gyration_protein.xvg' using 1:2 with lines title 'Rg (nm)'
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EOF
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echo "Gyration plot generated: gyration_protein.svg"
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