hello, when i calculate energies with
g_energy -f (ener.edr) -b 2000 -sum -o (energy.xvg) e.g. i get this average in the log: Statistics over 1000001 steps [ 2000.0000 thru 4000.0000 ps ], 1 data sets Energy Average RMSD Fluct. Drift Tot-Drift ------------------------------------------------------------------------------- Coul-SR:Protein-trna -0.0239528 0 0 0.0381909 76.3818 Total -0.0239528 -- -- -- -- but i get this in the output energy.xvg: @ s0 legend "Coul-SR:Protein-trna" @ s1 legend "Sum" 2000.000000 -1171.813721 2100.000000 -1311.884399 2200.000000 -1142.125366 2300.000000 -1169.552979 2400.000000 -1205.442383 2500.000000 -1189.931519 2600.000000 -1148.712402 2700.000000 -1003.882751 2800.000000 -1104.013794 2900.000000 -1076.985474 3000.000000 -1131.902832 3100.000000 -1135.494995 3200.000000 -1080.656250 3300.000000 -1257.183594 3400.000000 -1138.595215 3500.000000 -1107.039062 3600.000000 -1051.498657 3700.000000 -1139.150391 3800.000000 -1070.984741 3900.000000 -1186.214600 4000.000000 -1129.730713 the average energies from the log and the xvg do not match. does anybody know what is wrong here? thank you in advance, merc -- "Feel free" - 10 GB Mailbox, 100 FreeSMS/Monat ... Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail _______________________________________________ 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
