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每个文件我有一个PDB文件代表轨迹文件看起来像提取PDB trajctory
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 400.00000
REMARK THIS IS A SIMULATION BOX
CRYST1 99.547 99.547 99.547 90.00 90.00 90.00 P 1 1
MODEL 1
ATOM 1 N PRO A 1 46.850 67.380 57.030 1.00 0.00
ATOM 2 H1 PRO A 1 46.230 66.770 56.500 1.00 0.00
ATOM 3 H2 PRO A 1 46.420 68.290 56.940 1.00 0.00
ATOM 4 CD PRO A 1 47.060 66.780 58.360 1.00 0.00
TER
ENDMDL
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 800.00000
REMARK THIS IS A SIMULATION BOX
MODEL 10
ATOM 1 N PRO A 1 46.850 67.380 57.030 1.00 0.00
ATOM 2 H1 PRO A 1 46.230 66.770 56.500 1.00 0.00
ATOM 3 H2 PRO A 1 46.420 68.290 56.940 1.00 0.00
ATOM 4 CD PRO A 1 47.060 66.780 58.360 1.00 0.00
TER
ENDMDL
REMARK GENERATED BY TRJCONV
TITLE Protein in water t= 1200.00000
REMARK THIS IS A SIMULATION BOX
MODEL 100
ATOM 1 N PRO A 1 46.850 67.380 57.030 1.00 0.00
ATOM 2 H1 PRO A 1 46.230 66.770 56.500 1.00 0.00
ATOM 3 H2 PRO A 1 46.420 68.290 56.940 1.00 0.00
ATOM 4 CD PRO A 1 47.060 66.780 58.360 1.00 0.00
TER
ENDMDL
我想打印的信息
MODEL 1
[all info]
TER
ENDMDL
对于所有的车型。保留文件的格式。我试过这个
awk '/MODEL 1/,/ENDMDL/' test.pdb
但是我的文件太大了,不可能手动完成。我想每个模式作为模型1,模型2等保存自己的坐标信息,直到ENDMDL
谢谢你,但我要保存的每个模型model1.pdb,MODEL2。 pdb等。如果我使用这个代码,我只能得到单个文件。 – user2451501
是的,它有助于将所有要求添加到问题中。 –
非常感谢你:) – user2451501