[CP2K-user] Molecular constrains via G3x3 and G4x4

fa...@gmail.com fabia... at gmail.com
Tue Jan 19 09:00:53 UTC 2021


I have never used these constraints, but running an example file for G3x3 
reveals that 
is used.
G4x6 is probably using the same ordering, you can test it e.g. with this 

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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