QM/MM error

jacopos sgr... at gmail.com
Wed Feb 16 10:40:19 CET 2011


Hi Teo
It seems that google groups does not support the uploading anymore...
or maybe I'm not able to do it.
How can i send the files?

Thanks

Jacopo

On Feb 15, 5:33 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> This may possibly be a bug in generating the connectivity.
> send all the files needed to run the input file. Thank you.
>
> On Feb 15, 2011, at 4:21 PM, jacopos wrote:
>
> > Dear all
> > I'm trying, for the first time, to run a QM/MM  simulation on a
> > protein.
> > I checked accurately my input, but I'm not still able to solve this
> > error:
>
> > *** Detected a non contiguous molecule!! Too late at this stage  ***
> > *** everything should be already ordered! Try with the keyword   ***
> > *** reordering.. It may help!
>
> > I'm using an Amber topology and coordinates from a pdb file.
> > I've also used the REORDER keyword but it does not work.
>
> > Does Anybody have experience with this error?
>
> > Thanks in advance
>
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