24 lines
609 B
Bash
Executable File
24 lines
609 B
Bash
Executable File
#!/bin/bash
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# 执行氢键分析
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gmx_mpi hbond -s ${MDRUN_NAME}.tpr -n index.ndx -f ${MDRUN_NAME}_center.xtc -num hbond_protein_ligand.xvg << EOF
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1 # 选择 Protein
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13 # 选择 Ligand (配体)
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EOF
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# 使用 Gnuplot 生成氢键分析图像
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gnuplot << EOF
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set terminal svg size 800,600
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set output 'hbond_protein_ligand.svg'
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# 设置标题和轴标签
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set title 'Hydrogen Bond Analysis'
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set xlabel 'Time (ns)'
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set ylabel 'Number of H-bonds'
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# 读取数据文件并绘制
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plot 'hbond_protein_ligand.xvg' using 1:2 with lines title 'H-bonds'
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EOF
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echo "Hydrogen bond plot generated: hbond_protein_ligand.svg"
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