[CP2K:4567] RESP charges

Carlos Campana campa... at gmail.com
Tue Aug 20 16:19:46 CEST 2013


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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