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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Received on Mon Sep 22 2008 - 05:10:02 PDT
