[CP2K:4568] RESP charges

[Matthias Krack]

Hi Ani,

you should use a much higher cutoff than 280 Ry. This value is by far not 
sufficient for your system containing fluorine as indicated by the poor 
value of 0.00012 for the "Total charge density on r-space grids which 
should be at least 1.0E-6 or lower. I would suggest a cutoff of 400 or 
better 600 Ry. You may also reduce the value for EPS_DEFAULT to 1.0E-12. I 
am not sure, if this will fix your problem with the NAN in the RESP output, 
but in order to produce reasonable results you should use the proposed 
settings anyway.

Regards,

Matthias

On Tuesday, August 20, 2013 7:59:30 PM UTC+2, ani 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 <camp... at gmail.com<javascript:>
> > 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 <
>> dorot... at googlemail.com <javascript:>> 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 <camp... at gmail.com <javascript:>>
>>>
>>>> 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 <
>>>> dorot... at googlemail.com <javascript:>> 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 <anirba... at gmail.com <javascript:>>
>>>>>
>>>>>> 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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