VMD-L Mailing List

From: sunyeping (sunyeping_at_aliyun.com)
Date: Mon Mar 06 2017 - 21:32:25 CST

Dear all,
By using Orient package I can draw the three prinicipal axes and rotate the molecule to align it to the x, y, z direction. And we can also get the variable I, the inertia tensor. However, how could I get the information of the principal axes? For example, I have a MD trajectory of a protein and I wish to get the coordinates of a principal axis ( represented by the x, y, z coodinates of two points: the mass center and another point in the principal axis) of the protein in each frame, then how should I calculate for that?
Best regards,
Yeping Sun