Re: Symmetry operations

From: Aaron Oakley (
Date: Tue Aug 24 2004 - 18:34:47 CDT

I would say that imposing such restraints
may be desirable for a crystal structure (where
increasing the observation to parameter ratio helps
improve the accuracy of the final structure)
but is not appropriate for an MD simulation,
where differences between monomers might tell you
something about the protein.


On 25/08/2004, at 4:58 AM, J. Valencia wrote:

> e you would in CHARMM), so the monomer
> would behave as if it were in the biological unit, without having to
> actually
> simulate all the atoms in the hexamer. The aim is to save on computer
> resources, since I will be running some relatively long simulations.
> Any more suggestions will be appreciated.
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