[phenixbb] model minimzation?
Francois Berenger
berenger at riken.jp
Fri Sep 2 01:50:59 PDT 2011
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 <ramme29 at yahoo.com
> <mailto: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
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org <mailto:phenixbb at phenix-online.org>
> http://phenix-online.org/mailman/listinfo/phenixbb
>
>
>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
More information about the phenixbb
mailing list