[CP2K:3106] Re: QM/MM error

Teodoro Laino teodor... at gmail.com
Wed Feb 16 10:48:00 CET 2011


That's correct : it is not possible to upload files.
Either you send them as attachment (in this case everyone will get it) or just send them to me only (on my gmail address).

Thanks,
Teo

On Feb 16, 2011, at 10:40 AM, jacopos wrote:

> 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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