[gmx-users] 6 degrees of freedom
hritz at tom.fos.su.se
Tue Jun 4 09:01:03 CEST 2002
> > There is some misunderstanding. What I wish is to keep (not remove) these
> > 6 degrees of freedom (3 translation, 3 rotation) and remove all other
> > degrees of freedom to be able to simulate much longer time. But I don't
> > know how to do it. Any idea?
> Yes. Don't simulate. You can easily calculate all equilibrium properties
> for these degrees of freedom.
How? E.g. I'd like to find eguilibrium distance between this protein and
other structures. Do You think it's so easy to calculate? But in each case
it has to be possible to simulate, hasn't it?
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