From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Tue Jun 08 2010 - 08:45:10 CDT
Hello Crick, the problem is not related to ABF but is a recurring issue when
you try to simulate a system that begins outside of equilibrium.
Please check the xst file to see how the box sizes are doing... You will
also find more information on this by searching through the list archives.
Giacomo
---- ----
Dr. Giacomo Fiorin
ICMS - Institute for Computational Molecular Science - Temple University
1900 N 12 th Street, Philadelphia, PA 19122
giacomo.fiorin_at_temple.edu
---- ----
2010/6/8 crazylyf <crazylyf_at_163.com>
> Hi, everybody,
> I'm now running a ABF simulation of a transmembrane protein, the program
> will aborted after a few steps, and reported message:
> "Fatal error on PE 18> FATAL ERROR: Periodic cell has become too small for
> original patch grid!
> Possible solutions are to restart from a recent checkpoint, increase
> margin, or disable useFlexibleCell for liquid simulation."
>
> I restarted the system several times and increased the margin to 2.5, also,
> I tried to turn off the useConstantArea, but the problem remains. Should I
> disable useFlexibleCell as the message says? Would this affect the accuracy
> of my simulation?
>
> Best regards,
> Crick
>
>
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