[phenixbb] phenix.elbow
Nigel W Moriarty
NWMoriarty at lbl.gov
Tue Apr 27 12:05:14 PDT 2010
You can optimise the geometry with eLBOW. One of the most frequent
problems is the quality of the input. The better chemical
representation of the molecule, the better eLBOW will work. GIGO.
If you are able, send me the input file directly and I'll help you with
the optimisation.
Nigel
On 4/27/10 11:09 AM, r n wrote:
> Hi all
>
> I do have crystal structure of my ligand and trying to optimise the
> geometry using phenix.elbow.
> It entirely rotate one of the ring bond to other side and in result of
> breaking the ring geometry.
> Ring contain sulphur and other heavy metal.
>
> Is it any way to optimize with current geometry in phenix.elbow so
> that it wont ruin the molecule?
> Thanks
> ram
>
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
>
--
Nigel W. Moriarty
Building 64R0246B, Physical Biosciences Division
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709 Email : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20100427/362c4da5/attachment-0003.htm>
More information about the phenixbb
mailing list