Hi I have read through the manual but could not get it. Would you please explain it more?
Thank you Lin Chih-Ying Lin wrote: > > > Hi > After the command, > g_energy -f abc.edr -o abc.xvg > > the average values is printed out on the screen. > Energy > Average RMSD Fluct. Drift Tot-Drift > Potential > -267323 375.096 374.647 -0.12711 -63.5543 > Kinetic En. 51901.5 259.034 259.015 > -0.02151 -10.7574 > Total Energy -215421 275.52 274.683 -0.14862 > -74.3106 > Temperature 302.825 1.51136 1.51125 -0.00013 > -0.06277 > Pressure (bar) 0.963727 133.498 133.335 > 0.045602 22.8012 > Volume > 221.643 0.362625 0.362424 8.36E-05 0.041823 > Density (SI) 990.272 1.62111 1.6202 -0.00038 > -0.18852 > > > > > but the average values are different than calculation from the > instantaneous data in the abc.xvg > > I sum up all the instantaneous data in the abc.xvg and average them. > I got different average data as those shown up on the screen after > g_energy command. The average values reported in the .edr file are not necessarily the averages of the values in the .edr file. See manual appendix. Mark _______________________________________________ gmx-users mailing list [email protected] http://lists.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
