[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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