On Sun, Dec 26, 2010, Eliac Brown wrote:
> I tried the 2nd way, but the job killed without any error:
> sander.MPI -O -i QMMM-GBSA.in -o QMMM-GBSA.out -p XXX.prmtop -y XXX.mdcrd
This won't work: you are running sander.MPI but without the mpirun command in
front of it. Just run sander itself.
I don't remember if you said which version of Amber you are using, but if
it is Amber10, be sure to apply bugfix.4.
Jason's comments about needing the -c flag also apply.
....dac
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Received on Mon Dec 27 2010 - 08:00:02 PST
