Jack Shultz wrote:
Hello,
I have developed a workflow for prepping structures. One problem I have
is sometimes it gets hung up on mdrun. Are there any mdrun parameters we
can use to kill this process if it runs too long? The parameters we are
using should not run over 5 minutes. I have not figured out how to do
this with my script, but I guess there may be a way using SIGALRM.
mdrun -maxh
-Justin
--
Jack
http://drugdiscoveryathome.com
http://hydrogenathome.org
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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