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Hello H?l?ne--
> I am trying to do minimization and simulating annealing with rigi bodies,
> but I am at a loss concerning the functions to use.
> What are the difference between
>
> dyn.fix (absolute referential?)
> dyn.group (relative referential?)
>
fix prevents atoms from moving during dynamics or minimization (they
may later be moved during a fitting stage).
group identifies a set of atoms which move as a rigid body.
I hope this helps--
Charles
- --
Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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