AMBER Archive (2007)

Subject: AMBER: Simulation died due to lack of disk space

From: Samantha Kaye (samantha.kaye_at_pharmacy.ac.uk)
Date: Thu Oct 18 2007 - 08:57:57 CDT

Unfortunately my simulation (using pmemd) died whilst writing out my rst
file due to lack of disk space. Can someone please advise me on how best
to restart it? I have tried to calculate the number of steps that were
remaining and altered the nstlim param in the .in file accordingly but I
obviously get this error message in my .out file:

ERROR: Could not read coords from trunc_pstat3_mdproduction.rst

I assume I need to generate a new .rst file from my last good frame but
being new to Amber I don't know how or if there is anything I need to be
aware of.

Thanks
Sam 

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr Samantha Kaye
The School of Pharmacy
University of London
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

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