teodor... at gmail.com
Wed May 19 15:27:32 CEST 2010
the section you have posted:
> ATOMS 1 6
> &END DISTANCE
> &END COLVAR
> &END SUBSYS
> COLVAR 1
> INTERMOLECULAR T
> TARGET [angstrom] 1.8
> TARGET_GROWTH [angstrom*fs^-1] 0.001
> TARGET_LIMIT [angstrom] 1.0
> &END COLLECTIVE
> &LAGRANGE_MULTIPLIERS ON
> COMMON_ITERATION_LEVELS 3
> &END LAGRANGE_MULTIPLIERS
> &END CONSTRAINT
tells only that you start from a constraint of 1.8 Angstrom and you
increase the constraint of the TARGET_GROWTH amount, Until you reach a
limit of 1.0 Angstrom (in your case the limit is already reached!).
I don't see any problem in the input that you have posted. Maybe you
should try to clarify better your problem.
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