[CP2K-user] [CP2K:12386] resp calculation for find charge of MD input

[Josip Lovrić]

It seems you interpreted it incorrectly. I recommend you to read little bit
more about force fields and electrostatic potential induced by molecule.

Greetings!

pon, 21. lis 2019. u 13:36 shabnam borji <shabna... at gmail.com> napisao
je:

> Dear Josip,
> thank so much for your reply
> I used this keyword to calculate the same charge for all the same atoms
> without considering symmetry in molecule, just for use in MD input.
> So, based on your opinion, this definition of EQUAL_CHARGES is mistake.
> I attached my input
>
> On Mon, Oct 21, 2019 at 2:18 PM Josip Lovrić <josip7... at gmail.com>
> wrote:
>
>> I guess you mean on  EQUAL_CHARGES keyword.
>> It is used when you know that some of the atoms in your molecule have
>> same charge simple looking at symmetry or something else.
>> For example hydrogens in a methyl group. This keyword sets high penalty
>> in the calculation of charges if listed charges violate the keyword.
>> For the error you need to provide more input.
>>
>> Best,
>> Josip
>>
>> pon, 21. lis 2019. u 12:20 shabnam borji <shabna... at gmail.com>
>> napisao je:
>>
>>> dear cp2k users,
>>>
>>>
>>> Can you please explain me what is &CHARGE section in MD input?
>>>
>>>
>>> I'm running resp calculation to find the charge of atoms in my unit cell
>>> by use of &CONSTRAINT keyword
>>>
>>> &CONSTRAINT .TRUE.
>>>
>>> EQUAL_CHARGES
>>>
>>> ATOM_LIST ..
>>>
>>> &END
>>>
>>> but run killed with this error
>>>
>>>
>>>
>>> !-----------------------------------------------------------------------------!
>>>
>>>
>>>
>>> *******************************************************************************
>>>
>>> * ___ *
>>>
>>> * / \ *
>>>
>>> * [ABORT] *
>>>
>>> * \___/     CPASSERT failed *
>>>
>>> * | *
>>>
>>> * O/| *
>>>
>>> * /| | *
>>>
>>> * / \ qs_resp.F:743 *
>>>
>>>
>>> *******************************************************************************
>>>
>>>
>>>
>>> ===== Routine Calling Stack =====
>>>
>>>
>>> 7 build_atom_list
>>>
>>> 6 init_resp
>>>
>>> 5 resp_fit
>>>
>>> 4 qs_scf_post_charges
>>>
>>> 3 scf_post_calculation_gpw
>>>
>>> 2 qs_energies
>>>
>>> 1 CP2K
>>>
>>>
>>> Best regards
>>>
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