[CP2K-user] Molecular constrains via G3x3 and G4x4

femtokim1 femt... at gmail.com
Tue Jan 19 03:37:39 UTC 2021

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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