Re: [gmx-users] Calculate asphericity of a group of atoms

Hi Loan, you could calculate the radii of gyration about the principal axes using the "-p" option of the analysis program "g_gyrate". The ratio of the largest and smallest eigenvalues (essentially the radii of gyration along the principal axes) could serve as an "asphericity" index. Regards, Su

[gmx-users] Calculate asphericity of a group of atoms

Hi everyone, I would like to measure the asphericity of a group of atoms. Base on literature searching results, there are studies measure the asphericity using the radius of gyration tensor, compute the eigenvalues of this tensor, and use these eigenvalues to compute asphericity (0<=delt