AMBER Archive (2008)

Subject: Re: AMBER: Is it possible to run PIMD simulation with QM/MM potential in Amber10?

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon Sep 22 2008 - 06:25:38 CDT

On Sun, Sep 21, 2008, cgji wrote:

> Unfortunately , I got the following error
>
> "
> ......
> Error: LES is not compatible with QM/MM
> *** input error(s)
> "
>
> Are there some problems in my input file ?

What program are you running? The message above makes it look like you
are running sander.LES.MPI(?), but you should be running sander.MPI.
The so-called "full" pimd calculations don't use the LES facility. See
examples in the $AMBEHROME/test/full_pimd directory.

And: be cautious: this code has not been extensively used/tested yet.

...good luck...dac

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