[CP2K:3103] QM/MM error

Teodoro Laino teodor... at gmail.com
Tue Feb 15 17:33:29 CET 2011


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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