[CP2K-user] Molecular constrains via G3x3 and G4x4

[niao cai]

I know I know
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在2021年4月28日星期三 UTC+8 下午5:16:41<niao cai> 写道：

> Hi
> Please forgive me if I am asking very general stupid questions.
> You mean O1 H2 H3 and  distance R12  is the distance between O1and H2?
> DISTANCES R12 R13 R23
> DISTANCES 1.8897268 1.8897268 3.0859239 
> Thanks
>
> 在2021年1月19日星期二 UTC+8 下午5:00:53<fa... at gmail.com> 写道：
>
>> Hi,
>>
>> I have never used these constraints, but running an example file for G3x3 
>> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-12/water_3_g3x3_fxd.inp> 
>> reveals that 
>> DISTANCES R12 R13 R23
>> is used.
>> G4x6 is probably using the same ordering, you can test it e.g. with this 
>> file 
>> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-12/nh3_4x6_fixd.inp>
>> .
>>
>> Cheers,
>> Fabian
>> On Tuesday, 19 January 2021 at 04:37:39 UTC+1 femtokim1 wrote:
>>
>>> This question was raised 10 years ago and not answered yet. I have 
>>> confronted with the same question recently. Are there any expert to answer 
>>> this question?
>>>
>>> 2011년 12월 9일 금요일 오후 10시 7분 41초 UTC+9에 Pavel Elkind님이 작성:
>>>
>>>> Dear community,
>>>>
>>>> For a classical molecular dynamics simulation, I would
>>>> like to specify intramolecular constraints using G3x3
>>>> and G4x4 sections found in __Root__\Motion\Constraint.
>>>>
>>>> Would you please clarify how the DISTANCES keyword expects
>>>> the interatomic distances to be listed (see below)?
>>>>
>>>>
>>>> Section G3x3. If the atoms are, say,
>>>> ATOMS 1 2 3
>>>>
>>>> in which order should I list the interatomic distances:
>>>> DISTANCES R12 R23 R13 or
>>>> DISTANCES R12 R13 R23 or in some other order?
>>>>
>>>>
>>>> Section G4x4. If the atoms are, say,
>>>> ATOMS 1 2 3 4
>>>>
>>>> should I list all 6 interatomic distances in this way:
>>>> DISTANCES R12 R13 R14 R23 R24 R34 or somehow differently?
>>>>
>>>> Thanks,
>>>> Pavel
>>>>
>>>
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