VMD-L Mailing List

From: Maxim Paliy (mpaliy_at_wlu.ca)
Date: Mon Apr 07 2008 - 12:36:24 CDT

Dear NAMD experts.
in my constant pressure simulations I run into problem of box shrinking
unexpectedly fast
and producing the error:
________________
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 have FlexibleCell disabled, and use PMEGridSpacing to tell the number
of PME cells..
Is there any way to circumvent the problem?

and what precisely the margin parameter do?

Thanks a lot in advance,
Maxim Paliy