[gmx-users] ORCA/Gromacs, run with queue system

[Andrey V Golovin]

Dear All,
I'm nicely  runing ORCA/Gromacs on local OpenMP machine, and orca runs
in parallel.
But if I move to cluster, any new MM step i need to add ORCA to queue
and wait for my time. Does somebody know how to keep orca persistently
running and catch new input.

This way work fine in case of CPMD/Gromacs, but unfortunately I need
Plumed plugin that is not accessible for gromacs 3.3, btw the old one.

P.S. my cluster run slurm

Best regards, Andrey

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Andrey V. Golovin
Ph.D, Assistant professor,  Bioengineering and  Bioinformatics Department,
Lomonosov's Moscow State University, 119992 Moscow, Russia.
tel: +7 (495) 939-5305 ; fax: +7 (495) 939-3181; mobile: +7(926)729-1579
E-mail: golovin at belozersky.msu.ru
web: http://vsb.fbb.msu.ru
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