Re: [AMBER] QM/MM-MD binding energy

From: case <>
Date: Mon, 27 Dec 2010 10:54:14 -0500

On Sun, Dec 26, 2010, Eliac Brown wrote:

> I tried the 2nd way, but the job killed without any error:
> sander.MPI -O -i -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.


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Received on Mon Dec 27 2010 - 08:00:02 PST
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