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使用gmx sham生成的自由能景观图，最低能量处的索引对应了很多的帧，我应该选取哪一帧作为最具代表性的构象呢？或者有没有什么办法，最低能量处的索引只对应一帧的构象呢？
这个是shamlog.log文件的内容
- Minimum 0 at index 41 energy 0.000
- Minimum 1 at index 44 energy 9.697
- Minimum 2 at index 72 energy 4.926
- Minimum 3 at index 868 energy 8.828
- Minimum 4 at index 873 energy 12.421
- Minimum 5 at index 881 energy 13.044
- Minimum 6 at index 894 energy 12.078
- Minimum 7 at index 930 energy 7.300
- Minimum 8 at index 961 energy 11.385
- Minimum 9 at index 992 energy 16.601
- Minimum 10 at index 1002 energy 13.164
- Minimum 11 at index 1005 energy 15.436
- Minimum 12 at index 1007 energy 12.421
- Minimum 13 at index 1011 energy 20.591
- Minima sorted after energy
- Minimum 0 at index 41 energy 0.000
- Minimum 1 at index 72 energy 4.926
- Minimum 2 at index 930 energy 7.300
- Minimum 3 at index 868 energy 8.828
- Minimum 4 at index 44 energy 9.697
- Minimum 5 at index 961 energy 11.385
- Minimum 6 at index 894 energy 12.078
- Minimum 7 at index 873 energy 12.421
- Minimum 8 at index 1007 energy 12.421
- Minimum 9 at index 881 energy 13.044
- Minimum 10 at index 1002 energy 13.164
- Minimum 11 at index 1005 energy 15.436
- Minimum 12 at index 992 energy 16.601
- Minimum 13 at index 1011 energy 20.591
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发表于 Post on 2025-7-28 16:12:15
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