[CP2K:4566] RESP charges

[Dorothea Golze]

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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