Hi,
> I want to restraint the reaction coordinate between the center of mass of a
> given residue and its initial COM ... without referring to any other residues so
> that
> the constrained dynamic will be just on the residues I am interested to pull out
For what it's worth, even if this is possible, it is probably unlikely
to do what you want. In particular, unless you fix the rest of the
protein in place as well, you will (at least at equilibrium) end up
just pulling the whole protein from one place to another. That is,
since there is nothing fixing the protein in place (no force in the
opposite direction) pulling part of the protein away from its initial
location will just move the whole protein away from its initial
location.
You will have to think of another way.
David
> if this is possible ..how can I set up the restraint file
>
> any help ...
>
> Best wishes
> Fatima
>
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Received on Sun Jun 01 2008 - 06:07:57 PDT
