[MMTK] Problems with constraints and conjugate gradient minimization

Konrad Hinsen hinsen@cnrs-orleans.fr
Mon, 6 Aug 2001 16:58:43 +0200


> For the minimization I am using the script at the bottom of the mail. I
> keep the four methyl group atoms (CH3) at the end of the chain fixed by
> setting an attribute "fixed" to one. When I now check the PDB file of
> the chains after minimization, in my script "gly_allCH3_end.pdb", I find
> that  the atom 'upr[0][0].CH3' has indeed been kept fixed, but the
> position of the other three have changed. The file "gly_allCH3_end.pdb"
> is also attached to the mail.

Which version of MMTK do you use? I think there was a bug in
minimization with fixed atoms that I fixed not too long ago.

Konrad.
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