Molecular constrains via G3x3 and G4x4
pavel.... at strath.ac.uk
Fri Dec 9 13:07:41 UTC 2011
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?
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