Re: [phenixbb] model minimzation?

On 09/02/2011 05:01 PM, Ralf Grosse-Kunstleve wrote:

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.

Maybe some MD packages: CHARMM, Gromacs, etc. Also, some patience will be required. ;)

Ralf

On Fri, Sep 2, 2011 at 12:34 AM, r n mailto:[email protected]> 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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