Brian Stephenson wrote:
Anyone know how to turn off those pesky "pressure scaling is greater
than 1%" error messages? Instead of crashing, my simulations keep
running with errors and I keep running out of hard drive space when the
simulation keeps sending out the warnings over and over again. I'm
using mdrun with the -v flag, and maybe not using the -v would get rid
of them (?) but I need to know how much time is left for my jobs.
if you get these warnings often your simulation is really behaving
unphysically because something is wrong.
Are you sure your simulations are OK?
If you scale temperature or pressure too fast the whole system can
become unstable.
Thanks,
Brian
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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://xray.bmc.uu.se/~spoel
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