AMBER: using constraints with QM/MM

From: Jakub Kostal <>
Date: Wed, 26 Oct 2005 11:58:40 -0700 (PDT)

I need to employ constraints with my QM/MM
calculations on heme (constraining two bonded lithium
ions above and below the porphyrin ring). Could anyone
provide an example or little more specific
instructions (than the amber8 manual) on how to make
the constraint.dat file? I assume this is the only way
to use constraints in qm/mm?
Thank you so much.

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Received on Wed Oct 26 2005 - 20:53:00 PDT
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