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.
How do the Gromacs get the average values, which shows up on the
screen directly after the command g_energy?
Thank you
Lin
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
