[gmx-users] g_energy sum

[Erik Lindahl]

Oops,

Sometimes it helps to read the mail. Mea culpa - forget my previous  
answer, this is something else.

It could simply be a bug in g_energy; which version are you using,  
and what do you get if you remove "-b 2000" (i.e. include all steps)?

Cheers,

Erik

On Apr 27, 2007, at 12:24 PM, merc mertens wrote:

> hello,
>
> when i calculate energies with
>
> g_energy -f (ener.edr) -b 2000 -sum -o (energy.xvg)
>
> e.g. i get this average in the log:
>
> Statistics over 1000001 steps [ 2000.0000 thru 4000.0000 ps ], 1  
> data sets
>
> Energy                      Average       RMSD     Fluct.       
> Drift  Tot-Drift
> ---------------------------------------------------------------------- 
> ---------
> Coul-SR:Protein-trna     -0.0239528          0          0   
> 0.0381909    76.3818
> Total                    -0.0239528         --         --          
> --         --
>
>
> but i get this in the output energy.xvg:
>
> @ s0 legend "Coul-SR:Protein-trna"
> @ s1 legend "Sum"
>   2000.000000  -1171.813721
>   2100.000000  -1311.884399
>   2200.000000  -1142.125366
>   2300.000000  -1169.552979
>   2400.000000  -1205.442383
>   2500.000000  -1189.931519
>   2600.000000  -1148.712402
>   2700.000000  -1003.882751
>   2800.000000  -1104.013794
>   2900.000000  -1076.985474
>   3000.000000  -1131.902832
>   3100.000000  -1135.494995
>   3200.000000  -1080.656250
>   3300.000000  -1257.183594
>   3400.000000  -1138.595215
>   3500.000000  -1107.039062
>   3600.000000  -1051.498657
>   3700.000000  -1139.150391
>   3800.000000  -1070.984741
>   3900.000000  -1186.214600
>   4000.000000  -1129.730713
>
> the average energies from the log and the xvg do not match. does  
> anybody know what is wrong here?
> thank you in advance,
>
> merc
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