On Thu, Sep 03, 2015, Timothy Christopher Schutt wrote:
>
>
> ~/Amber14/amber14/bin/mpirun -np 2 ~/Amber14/amber14/bin/pmemd.MPI -ng 2
> -groupfile TI.groupfile
Generally, the sander and pmemd programs take almost identical inputs.
But TI is one place where they are quite different. See Sections 22.1.1
and 22.1.2 in the Amber 2015 Reference Manual (or corresponding sections
in earlier manuals.)
It looks like you are running pmemd.MPI with inputs that are designed for
sander.MPI. Try replacing pmemd -> sander above and see if that helps.
....dac
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Received on Thu Sep 03 2015 - 18:30:04 PDT
