[gmx-users] g_energy sum

[merc mertens]

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 <lindahl at cbr.su.se>
An: Discussion list for GROMACS users <gmx-users at 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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