diff --git a/script/S112D/plot_gyration.sh b/script/S112D/plot_gyration.sh new file mode 100755 index 0000000..705b994 --- /dev/null +++ b/script/S112D/plot_gyration.sh @@ -0,0 +1,22 @@ +#!/bin/bash + +# 执行回旋半径分析 +gmx_mpi gyrate -s ${MDRUN_NAME}.tpr -n index.ndx -f ${MDRUN_NAME}_center.xtc -o gyration_protein.xvg << EOF +1 # 选择 Protein 进行回旋半径分析 +EOF + +# 使用 Gnuplot 生成回旋半径分析图像 +gnuplot << EOF +set terminal svg size 800,600 +set output 'gyration_protein.svg' + +# 设置标题和轴标签 +set title 'Radius of Gyration Analysis' +set xlabel 'Time (ns)' +set ylabel 'Radius of Gyration (nm)' + +# 读取数据文件并绘制 +plot 'gyration_protein.xvg' using 1:2 with lines title 'Rg (nm)' +EOF + +echo "Gyration plot generated: gyration_protein.svg" diff --git a/script/S112D/plot_hbond.sh b/script/S112D/plot_hbond.sh new file mode 100755 index 0000000..1367774 --- /dev/null +++ b/script/S112D/plot_hbond.sh @@ -0,0 +1,23 @@ +#!/bin/bash + +# 执行氢键分析 +gmx_mpi hbond -s ${MDRUN_NAME}.tpr -n index.ndx -f ${MDRUN_NAME}_center.xtc -num hbond_protein_ligand.xvg << EOF +1 # 选择 Protein +13 # 选择 Ligand (配体) +EOF + +# 使用 Gnuplot 生成氢键分析图像 +gnuplot << EOF +set terminal svg size 800,600 +set output 'hbond_protein_ligand.svg' + +# 设置标题和轴标签 +set title 'Hydrogen Bond Analysis' +set xlabel 'Time (ns)' +set ylabel 'Number of H-bonds' + +# 读取数据文件并绘制 +plot 'hbond_protein_ligand.xvg' using 1:2 with lines title 'H-bonds' +EOF + +echo "Hydrogen bond plot generated: hbond_protein_ligand.svg" diff --git a/script/S112D/plot_rmsf.sh b/script/S112D/plot_rmsf.sh new file mode 100755 index 0000000..5898092 --- /dev/null +++ b/script/S112D/plot_rmsf.sh @@ -0,0 +1,22 @@ +#!/bin/bash + +# 执行 RMSF 分析 +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 +1 # 选择 Protein 进行 RMSF 分析 +EOF + +# 使用 Gnuplot 生成 RMSF 图像 +gnuplot << EOF +set terminal svg size 800,600 +set output 'rmsf_protein.svg' + +# 设置标题和轴标签 +set title 'RMSF Analysis' +set xlabel 'Residue' +set ylabel 'RMSF (nm)' + +# 读取数据文件并绘制 +plot 'rmsf_protein.xvg' using 1:2 with lines title 'RMSF (nm)' +EOF + +echo "RMSF plot generated: rmsf_protein.svg"