[phenixbb] model minimzation?

Ralf Grosse-Kunstleve rwgrosse-kunstleve at lbl.gov
Fri Sep 2 01:01:19 PDT 2011

phenix.pdbtools --geometry-regularization

goes in this direction, but our "force fields" really are too primitive for
use without experimental data. Also, we don't support atom selections to
keep parts of the model fixed. To get access to such atom selections, you
could use phenix.refine with a combination of options to turn off the use of
experimental data, but the same caveat applies. -- Hope others have
suggestions for better tools for your purpose.


On Fri, Sep 2, 2011 at 12:34 AM, r n <ramme29 at yahoo.com> wrote:

> Dear all,
> Is it possible to do force field energy minimization for protein/peptide
> using Phenix?
> I am interested in doing energy minimization for different side chain
> rotamers.
> Thanks
> ram
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