[EMAIL PROTECTED] wrote:
Dear users,
I am using gromacs version 3.2.1. While concatinating .edr files using
eneconv, I am getting warning messages. The concatinated file when used
for analysis, it continues to give the same warning messages. The
final .xvg output seems to be correct.
I never had this kind of problem with gromacs version 3.1.4.
Is there any problem with the concatinated .edr file?
How to fix this problem?
The waring messages are
===========================================
WARNING: there may be something wrong with energy file ../200ns.edr
Found: step=-2124237637, nre=71, ndisre=0, nblock=0, time=124900.
Trying to skip frame expect a crash though
WARNING: there may be something wrong with energy file ../200ns.edr
Found: step=-2124237387, nre=71, ndisre=0, nblock=0, time=124900.
Trying to skip frame expect a crash though
WARNING: there may be something wrong with energy file ../200ns.edr
Found: step=-2124237137, nre=71, ndisre=0, nblock=0, time=124901.
Trying to skip frame expect a crash though
WARNING: there may be something wrong with energy file ../200ns.edr
Found: step=-2124236887, nre=71, ndisre=0, nblock=0, time=124901.
Trying to skip frame expect a crash though
===========================================
With regards,
sunita
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have you run gmxcheck?
maybe you can enevonc the whole file once more, possibly with the
-settime flag.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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