[CPMD-list] Constraint Coordination

[DR.ALDO ROMERO]

Dear CPMD users

I have been trying to use one of the implemented
constraints but I am having some troubles trying to
interpretate the way it is done in CPMD. I would like
to keep or change very slowly the coordination of a
given atom as function of time (as done by CJ Mundy et al
in JACS vol 122, 4837 (2000)). ASs far I understand, 

CONSTRAINTS
FIX STRUCTURE SHOVE
1
COORD 55 1.6 1.32 0.9 -1
END CONSTRAINTS

will do the trick but I really do not understand the meaning of
C0 and also I do not see how  we define the change ratio of the
coordination.

Could somebody give me a hint on this?

Thanks in advance

-aldo.



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Prof. Aldo Humberto Romero
IPICyT
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