Can anyone briefly recommend a procedure for calculating the correlation matrix (not the diagonalized covariance matrix, as done by g_covar) of a specified group?
In particular, I'm looking to calculate the covariance matrix, as specifed in the Karplus paper (Proteins: Vol 11:205-217, 1991), where each entry of the matrix is defined as the correlation between the i-th and j-th atom: c_ij = <delta r_i> <delta r_j> where delta r is the deviation of i from its average position, averaged over the ensemble. Or, is there a way to use g_covar and suppress the diagonalization step, so as to obtain only the translation correlation matrix??? (I couldn't find anything to this effect in the manual). Much thanks, Arneh _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php