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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