Volker Knecht wrote:
Dear all,
there seems to be a bug in g_mindist version 3.3.1. When using g_mindist
to determine the minimal distance between two molecules in solution as a
function of time, the output fluctuates around 0.1nm although the
molecules are separated for part of the time. When using version 3.2.1
instead, the output is fine (separation on the nm range for part of the
time in agreement with visual inspection).
Unfortunately, g_mindist version 3.2.1 gives the right output if it
runs, but in some cases crashes with a segmentation fault as reported in
the mailing list previously. Therefore it would very helpful if the
apparent bug in version 3.3.1 could be fixed.
Thanks in advance.
Kind regards,
Volker
Are you certain it is not due to periodic boundary conditions, i.e. te
distance is reallly correct if PBC are taken into account?
--
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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