Reply To: could I add some constrain to the backbone but not completely fix it when relax?

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June 30, 2010 at 2:19 pm #4475
Anonymous

    I don’t have any scripts for the purpose, sorry! Maybe someone else will.

    The relax executeable in 3.1 runs JD2 internally, so it will readily accept MPI. Remember that you’ll have to recompile in MPI mode for this (scons bin mode=release extras=mpi).

    MPI will not increase the speed of any given trajectory – it just organizes them across processors so you can run one MPI job on N processors instead of N processes in N separate directories. So, yes, it saves users’ time, but it won’t make an individual trajectory finish any faster.