[gmx-users] Identifying representative structures from a g_sham

Hi, Thanks for this - very helpful and I think I've been able to identify the structures I'm interested in. Incidentally, I saw the earlier correspondence about plotting the axes using g_sham. I'm having similar difficulties - I can generate axes, based on the data range using -xmax and -xmin

[gmx-users] Identifying representative structures from a g_sham generated 2d energy plot

Hi, Having used g_sham to plot a Gibbs free energy landscape using a projection of the first two principal components from the normal covariance analysis (not dihedral PCA) like so: g_sham -f 2dproj_1_2.xvg -ls gibbs.xpm -notime I would like to now identify which parts of the trajectory are r