hello,
i use VERSION 3.3.1. output from
g_energy -f (ener.edr) -sum -o (energy.xvg)
is similar as with the "-b 2000" flag:
Statistics over 2000001 steps [ 0.0000 thru 4000.0000 ps ], 1 data sets
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
Coul-SR:Protein-trna -0.0237376 5.19622 0 0.0118159 47.2635
Total -0.0237376 -- -- -- --
in comparison from the xvg:
@ s0 legend "Coul-SR:Protein-trna"
@ s1 legend "Sum"
0.000000 -1107.173950
100.000000 -1201.496948
200.000000 -1142.097778
300.000000 -1082.942383
400.000000 -1063.810547
500.000000 -1058.372314
600.000000 -1061.625488
700.000000 -1326.301270
800.000000 -1233.008667
900.000000 -1169.119751
1000.000000 -1082.796021
1100.000000 -1261.529175
1200.000000 -1257.951904
1300.000000 -1310.429565
1400.000000 -1251.131592
1500.000000 -1235.889893
1600.000000 -1233.731201
1700.000000 -1077.790649
1800.000000 -1134.157471
1900.000000 -1231.017334
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
i think that the ener.edr only should contain only those steps listed in the
xvg.
cheers,
merc
-------- Original-Nachricht --------
Datum: Fri, 27 Apr 2007 13:04:04 +0200
Von: Erik Lindahl <[EMAIL PROTECTED]>
An: Discussion list for GROMACS users <gmx-users@gromacs.org>
Betreff: Re: [gmx-users] g_energy sum
> 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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