On Mon, Feb 24, 2014, Sun wrote:
> | Flags: MPI
> PBSA currently doesn't work with MPI inside SANDER.
>
> What does the error message mean ? How should I modify the input file to
> successfully conduct the calculation ?
As Amber error messages go, this one is pretty clear(!). For the calculation
you want, you have to use sander (not sander.MPI) as the program doing the
calculation. It's not the input file but the command line that you need to
change.
....dac
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Received on Mon Feb 24 2014 - 05:00:03 PST
