[MMTK] Problems with constraints and conjugate gradient minimization

Berit Hinnemann Berit.Hinnemann@fysik.dtu.dk
Mon, 06 Aug 2001 17:19:11 +0200


I am using version 2.0. Does that mean I should use the beta release of
MMTK 2.2
which you announced in the mailing list some time ago?

Berit

Konrad Hinsen wrote:
> 
> > 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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-- 
Berit Hinnemann, Dipl.-Phys.
Center for Atomic-Scale Materials Physics (CAMP)
Dept. of Physics, Technical University of Denmark
Building 307, DK-2800 Lyngby, Denmark 
Phone: +45 4525 3209, Fax: +45 4593 2399