[gmx-users] gmx energy -fluct_rprops (gmx 5.1.2): output?
Jones de Andrade
johannesrs at gmail.com
Sat Oct 8 00:23:03 CEST 2016
Hi all.
I'm having a difficulty using gmx energy.
My systems are mixtures of 1000 molecules A and 1000 molecules B.
Concerning gmx energy: I'm using it with the "-fluct_props" flag, but I
really cannot find its output. It only gives me the following:
Enter the box volume (nm^3):
Statistics over 1000001 steps [ 38000.0000 through 40000.0000 ps ], 12 data
sets
All statistics are over 100001 points (frames)
Energy Average Err.Est. RMSD Tot-Drift
------------------------------------------------------------
-------------------
Pres-XX -1074.79 14 409.963 26.7157 (bar)
Pres-XY -8.27597 5.7 252.371 18.7887 (bar)
Pres-XZ 6.33249 5 252.304 25.7754 (bar)
Pres-YX -8.27612 5.7 252.371 18.7888 (bar)
Pres-YY -1064.35 7.6 404.26 -0.442493 (bar)
Pres-YZ -2.17376 2 249.215 -7.94723 (bar)
Pres-ZX 6.33449 5 252.304 25.7753 (bar)
Pres-ZY -2.17351 2 249.216 -7.94715 (bar)
Pres-ZZ -1085.03 11 408.913 58.3614 (bar)
Temperature 298.001 0.0022 1.62607 0.000771545 (K)
Bond 154816 11 630.85 -46.9919
(kJ/mol)
Pressure -1074.73 7.7 285.913 28.2115 (bar)
Also, besides the "fluct_props", where is "all the rest" gmx_energy used to
provide back? Statistics on different energy contributions and everything
else?
Thanks a lot,
Jones
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