Dongsheng Zhang wrote:
Yang Ye,
I just can't understand why the program ran fine in one way, but crashed
in another way. If the two coordinates file are the same, how come did
the second run give me large value of LJ_14? If it is possible, I can
give you my two tpr file, you can do the test.
please submit a bugzilla, with the appropriate files (two tpr files and
the table file).
I used a coarse grained model, dt = 0.002. I don't think it is too large
for a monomer.
By the way, it seems David has not told us how to input multiple
tablep.xvg files, right?
you can have one table.xvg and one tablep.xvg
--
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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