[CP2K:4565] RESP charges

[Carlos Campana]

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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