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I am trying to get rotation matrix of ligand to find Euler angles using VMD software. Using measure inertia command I can get principal axes of rotation. How can I form rotation matrix from normalized principal axes? In one paper I found that some solution related to ordering Eigenvalues of the moment of inertia tensor. Also when I form rotation matrix using principal axes as columns, in some cases I get the matrix with determinant -1 ( it should be 1 for proper rotation matrix). How to deal with such improper rotation matrices to get Euler angles?

ndmeiri
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user9915404
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    Welcome! Any code snippets? – vahdet Jun 08 '18 at 17:50
  • https://bioinformatics.stackexchange.com/ may also be a place to ask this question if it is more about the science and less about the programming. – Jason Aller Jun 08 '18 at 20:12
  • Thanks. I am using measure inertia command in vmd tcl console to get principal axes of inertia and their eigenvalues. I use python code to form Rotation matrix and, then do determinant and other calculations using numpy module. – user9915404 Jun 10 '18 at 11:46

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