[CP2K-user] [CP2K:21878] RESP charges

[Bita Raheb]

Hi,
I am new to CP2K. I want to calculate RESP charge. but I get error ;  for 
all the atoms=NAN.  what should I do?
Here I have attached my INPUT  file.

On Tuesday, August 20, 2013 at 10:59:30 AM UTC-7 anirban mondal wrote:

> Thank you all for kind reply. Now I am using the latest version of CP2K. 
> But the RESP computed charges are found to be *NAN* for all the atoms.
> Here I have attached the files. 
>
> Hope you can help me.
>
>
>
>
> On Tue, Aug 20, 2013 at 7:49 PM, Carlos Campana <campa... at gmail.com> 
> wrote:
>
>> Thanks Dorothea. Good to know. I'm certainly more an spectator of this 
>> list than an active CP2K user, thus, not very aware of all the up-to-date 
>> features of the code.
>> C.
>>
>>  
>>
>>
>> On Tue, Aug 20, 2013 at 10:16 AM, Dorothea Golze <
>> dorothe... at googlemail.com> wrote:
>>
>>> Hi Carlos,
>>>
>>> the problem you mention is taken care of in the CP2K implementation of 
>>> the periodic RESP fit.
>>>
>>> Regards,
>>> Dorothea
>>>
>>>
>>> 2013/8/20 Carlos Campana <campa... at gmail.com>
>>>
>>>> Hi,
>>>> If you are running "real" periodic systems and not some molecule 
>>>> embedded in a big periodic box you want to be careful as to how to define 
>>>> electrostatic charges from ab-initio calculations. The zero of the 
>>>> electrostatic potential is ill-defined for periodic systems and different 
>>>> ab-intio codes can give you very different ESP charges. I worked on this 
>>>> problem a few years ago a found a simple solution to it. See: J. Chem. 
>>>> Theory Comput., 2009, 5 (10), pp 2866–2878 DOI: 10.1021/ct9003405
>>>> My apologies for the personal blurb but it may turn out useful to you 
>>>> after all.
>>>> Carlos
>>>>
>>>>
>>>>
>>>>
>>>> On Tue, Aug 20, 2013 at 9:53 AM, Dorothea Golze <
>>>> dorothe... at googlemail.com> wrote:
>>>>
>>>>> Hi,
>>>>>
>>>>> it seems you are using an old CP2K version. The usage of 
>>>>> non-orthorhombic boxes is possible for periodic systems requiring periodic 
>>>>> RESP fitting. This option is available since August 2012. Periodic RESP is 
>>>>> automatically enabled by using a periodic Poisson solver. 
>>>>>
>>>>> Regards,
>>>>> Dorothea
>>>>>
>>>>>
>>>>> 2013/8/20 anirban mondal <anirbanbl... at gmail.com>
>>>>>
>>>>>> Dear CP2K users/developers,
>>>>>>   I am trying to compute the RESP charges for some periodic and 
>>>>>> nonorthorhombic systems (using &RESP). But I found some error while 
>>>>>> calculating the charges;
>>>>>>
>>>>>> *CP2K| UNIMPLEMENTED, RESP charges implemented only for orthorhombic 
>>>>>> cells!*
>>>>>>
>>>>>> How should I use this keywords combination or adding extra keywords 
>>>>>> to make it work?
>>>>>> Hope you can help me.
>>>>>>
>>>>>> regards;
>>>>>> anirban
>>>>>> -- 
>>>>>> *Anirban Mondal *
>>>>>> *Molecular Simulations Lab.*
>>>>>> *Jawaharlal Nehru Centre for Advanced Scientific Research*
>>>>>> *Bangalore-560064*
>>>>>> *India*
>>>>>>
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>
>
>
> -- 
> *Anirban Mondal*
> *Molecular Simulations Lab.*
> *Jawaharlal Nehru Centre for Advanced Scientific Research*
> *Bangalore-560064*
> *India*
>

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