This is an incorrect warning, which has been introduced in version 3.3.2. I have corrected the warning for 3.3.3.
Berk. > Date: Wed, 9 Jan 2008 14:51:52 +0100 > From: [EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] g_covar > > Dear all, > When I am using g_covar to calculate the covariance matrix for alpha > carbons in one subunit of my protein, I get a warning" WARNING number of > atoms in tpx (929) and trajectory (293401) do not match". 929 is the > alpha carbon number and 293401 is whole system atom number. In the > command, I used trr file and tpr file of the whole system. Do I have to > get a new trr file and tpr file just for these alpha carbons? > Some information is shown below. > "Group 0 ( System) has 293401 elements > Group 1 ( Protein) has 75295 elements > Group 2 ( Protein-H) has 38096 elements > Group 3 ( C-alpha) has 4831 elements > Group 4 ( Backbone) has 14493 elements > Group 5 ( MainChain) has 19340 elements > Group 6 (MainChain+Cb) has 23750 elements > Group 7 ( MainChain+H) has 23963 elements > Group 8 ( SideChain) has 51332 elements > Group 9 ( SideChain-H) has 18756 elements > Group 10 ( Prot-Masses) has 75295 elements > Group 11 ( Non-Protein) has 218106 elements > Group 12 ( KCX) has 184 elements > . > . > Group 107 (chO_chV_&_C-alpha) has 929 elements > Select a group: 107 > Selected 107: 'chO_chV_&_C-alpha' > Calculating the average structure ... > trn version: GMX_trn_file (single precision) > Reading frame 0 time 20000.000 > WARNING number of atoms in tpx (929) and trajectory (293401) do not match > Last frame 1000 time 30000.000 > > Last frame 1000 time 30000.000 to ./#average.pdb.17# > Read 1001 frames > > Trace of the covariance matrix: 2.34563 (nm^2) > 100% > Diagonalizing ... > > Sum of the eigenvalues: 2.34563 (nm^2) > > Writing eigenvalues to eigenval.xvg > > Writing reference, average structure & eigenvectors 1--1000 to eigenvec.trr > Wrote the log to covar.log" > > Tang > > > _______________________________________________ > 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 _________________________________________________________________ Express yourself instantly with MSN Messenger! Download today it's FREE! http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/_______________________________________________ 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