Molecular constrains via G3x3 and G4x4

Pavel Elkind pavel.... at strath.ac.uk
Fri Dec 9 14:07:41 CET 2011


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



More information about the CP2K-user mailing list