Yes, I have seen this, had trouble compiling it. Does it matter what version of gromacs you're trying to compile it with?
> Hi, > > > On Friday, 31. August 2007 05:14, Arneh Babakhani wrote: >> 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). > > > take a look at Generalized Correlation for Biomolecular Dynamics from > Lange > and Grubmueller: > > http://www.mpibpc.gwdg.de/groups/grubmueller/start/people/olange/gencorr.html > >> >> Much thanks, >> >> Arneh > > greetings, > > Florian > > > -- > ------------------------------------------------------------------------------- > Florian Haberl > Computer-Chemie-Centrum > Universitaet Erlangen/ Nuernberg > Naegelsbachstr 25 > D-91052 Erlangen > Telephone: +49(0) â 9131 â 85 26581 > Mailto: florian.haberl AT chemie.uni-erlangen.de > ------------------------------------------------------------------------------- > _______________________________________________ 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
