hello, below are energies calculated for a 10 ns run. the sum of the 1-4 terms should not be positive, i think. does anyone know what could be the problem? i use these parameters:
rlist = 0.9 coulombtype = PME rcoulomb = 0.9 rvdw = 1.0 --> g_energy output: Statistics over 5000001 steps [ 0.0000 thru 10000.0000 ps ], 7 data sets Energy Average RMSD Fluct. Drift Tot-Drift ------------------------------------------------------------------------------- LJ-14 26332.9 112.725 112.232 -0.00364844 -36.4844 Coulomb-14 256395 475.441 412.468 0.0819133 819.133 LJ-(SR) 135435 981.874 981.08 0.0136749 136.749 LJ-(LR) -3757.3 3.99437 3.99433 -6.70857e-06 -0.0670857 Coulomb-(SR) -1.4232e+06 1538.71 1413.21 -0.210844 -2108.44 Potential -1.46317e+06 1119.7 911.325 -0.225359 -2253.59 Total-Energy -1.16712e+06 942.923 679.441 -0.226485 -2264.85 -- "Feel free" - 10 GB Mailbox, 100 FreeSMS/Monat ... Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail _______________________________________________ gmx-users mailing list [email protected] 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
