[CP2K-user] Molecular constrains via G3x3 and G4x4

[fa...@gmail.com]

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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