[CP2K:4568] RESP charges

anirban mondal anirbanbl... at gmail.com
Tue Aug 20 19:59:30 CEST 2013


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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