[CP2K-user] Molecular constrains via G3x3 and G4x4

[niao cai]

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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