Rotamer library

[jnoske]

Is it possible to use a library with more rotamere and does this make the algorithm more accurate?

[tommyhuangthu]

Yes, I think so. There are four rotamer libraries in the EvoEF/library directory: rotlib984.txt, rotlib3222.txt, rotlib7421.txt, and rotlib11810.txt. By default, rotlib984 is used with a balanced accuracy and running speed. You can change the code in EvoEF/src/Main.cpp on line 76: change the rotamer library to the one you want to use, save the file, and recompile the code the generate the EvoEF executable. Best wishes, Xiaoqiang

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[jnoske]

Thank you for the help! Is there any information how these different sizes of rotamer libraries where compiled?

[tommyhuangthu]

Hello, You can refer to this paper for information on the rotamer library: https://doi.org/10.1006/jmbi.2001.4865 Best wishes, Xiaoqiang

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[jnoske]

Thank you!