Hi, Can anybody tell me why these two tools give different temperature values based on same trajectory and input files?
1- g_energy_d -f md_shor.edr -s topol_shor.tpr -o T.xvg 0.000000 508.066786 1.000000 496.066137 2.000000 501.665712 3.000000 498.809896 4.000000 499.838636 5.000000 498.828986 6.000000 500.653778 2- g_traj -f md_shor.trr -s topol_shor.tpr -ot T-.xvg 0 338.107 1 334.99 2 338.707 3 336.785 4 337.642 5 337.062 6 338.132 the desired temperature was 500 K in mdp file. Thanks, Rasoul -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.